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ANALYTICONDISCOVERY-ZINC04222667

MMsINC code: MMs00031163

Type: Neutral
Formula: C27H35NO6
SMILES:   O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)NCCc2cc(OC)c(OC)cc2)C)c1C)C
InChI:   InChI=1/C27H35NO6/c1-16-12-24(34-15-26(29)30)18(3)22-14-20(7-8-21(16)22)17(2)27(31)28-11-10-19-6-9-23(32-4)25(13-19)33-5/h6,9,12-13,17,20H,7-8,10-11,14-15H2,1-5H3,(H,28,31)(H,29,30)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.578 g/mol  logS: -5.68923  SlogP: 3.88385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538747  Sterimol/B1: 3.80229  Sterimol/B2: 4.34434  Sterimol/B3: 5.41908
  Sterimol/B4: 9.31485  Sterimol/L: 21.1803 
 
 Surface and Volume Properties
  Accessible surface: 818.548  Positive charged surface: 597.745  Negative charged surface: 220.803  Volume: 462.75
  Hydrophobic surface: 646.489  Hydrophilic surface: 172.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00031164
ANALYTICONDISCOVERY-ZINC04222667