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NIH-ZINC06492476

 MMsINC code: MMs02537354
Type: Neutral
Formula: C27H31NO7
SMILES:   O1c2c(ccc(O)c2CN2CCCCC2C)C(=O)C(c2cc(OC)c(OC)cc2)=C1C(OCC)=O
InChI:   InChI=1/C27H31NO7/c1-5-34-27(31)26-23(17-9-12-21(32-3)22(14-17)33-4)24(30)18-10-11-20(29)19(25(18)35-26)15-28-13-7-6-8-16(28)2/h9-12,14,16,29H,5-8,13,15H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.545 g/mol  logS: -5.98508  SlogP: 4.5997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111148  Sterimol/B1: 2.50515  Sterimol/B2: 2.70311  Sterimol/B3: 6.09563
  Sterimol/B4: 11.2509  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 756.001  Positive charged surface: 584.55  Negative charged surface: 171.451  Volume: 455.375
  Hydrophobic surface: 629.978  Hydrophilic surface: 126.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02537355
NIH-ZINC06492476