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ASINEX-ZINC00930902

 MMsINC code: MMs00224619
Type: Neutral
Formula: C31H34N2O6
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(OCC)cc1)
cccc2
InChI:   InChI=1/C31H34N2O6/c1-2-37-25-18-14-23(15-19-25)33(31(36)28-20-38-26-10-6-7-11-27(26)39-28)29(21-12-16-24(34)17-13-21)30(35)32-22-8-4-3-5-9-22/h6-7,10-19,22,28-29,34H,2-5,8-9,20H2,1H3,(H,32,35)/t28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.621 g/mol  logS: -6.95217  SlogP: 5.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182812  Sterimol/B1: 2.26479  Sterimol/B2: 4.29808  Sterimol/B3: 6.83608
  Sterimol/B4: 12.626  Sterimol/L: 18.2505 
 
 Surface and Volume Properties
  Accessible surface: 831.492  Positive charged surface: 552.976  Negative charged surface: 278.516  Volume: 508.625
  Hydrophobic surface: 693.174  Hydrophilic surface: 138.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.