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PUBCHEM-ZINC03231991

 MMsINC code: MMs03008888
Type: Neutral
Formula: C28H30N2O6
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O
InChI:   InChI=1/C28H30N2O6/c1-5-30-22-9-7-6-8-20(22)21-16-19(11-12-23(21)30)29-26(31)17-36-27(32)13-10-18-14-24(33-2)28(35-4)25(15-18)34-3/h6-9,11-12,14-16H,5,10,13,17H2,1-4H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.556 g/mol  logS: -6.21537  SlogP: 5.22107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435416  Sterimol/B1: 4.07843  Sterimol/B2: 4.51964  Sterimol/B3: 5.70822
  Sterimol/B4: 6.87524  Sterimol/L: 24.5576 
 
 Surface and Volume Properties
  Accessible surface: 850.198  Positive charged surface: 604.163  Negative charged surface: 234.979  Volume: 471.75
  Hydrophobic surface: 722.129  Hydrophilic surface: 128.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.