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ASINEX-ZINC00930805

 MMsINC code: MMs00224595
Type: Neutral
Formula: C29H32N2O6
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1occc1)cccc
2
InChI:   InChI=1/C29H32N2O6/c1-34-22-15-13-20(14-16-22)27(28(32)30-21-8-3-2-4-9-21)31(18-23-10-7-17-35-23)29(33)26-19-36-24-11-5-6-12-25(24)37-26/h5-7,10-17,21,26-27H,2-4,8-9,18-19H2,1H3,(H,30,32)/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.583 g/mol  logS: -6.68252  SlogP: 5.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955417  Sterimol/B1: 2.52856  Sterimol/B2: 3.11155  Sterimol/B3: 5.47303
  Sterimol/B4: 12.4837  Sterimol/L: 19.6324 
 
 Surface and Volume Properties
  Accessible surface: 801.086  Positive charged surface: 534.969  Negative charged surface: 266.118  Volume: 479.875
  Hydrophobic surface: 736.184  Hydrophilic surface: 64.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.