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ENAMINE-ZINC02664066

 MMsINC code: MMs01284108
Type: Neutral
Formula: C27H27ClN2O4
SMILES:   Clc1ccccc1C(CNCC(O)COCc1cc2OCOc2cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H27ClN2O4/c28-24-7-3-1-5-20(24)22(23-14-30-25-8-4-2-6-21(23)25)13-29-12-19(31)16-32-15-18-9-10-26-27(11-18)34-17-33-26/h1-11,14,19,22,29-31H,12-13,15-17H2/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.976 g/mol  logS: -5.5166  SlogP: 5.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568995  Sterimol/B1: 2.14942  Sterimol/B2: 3.23008  Sterimol/B3: 5.61395
  Sterimol/B4: 9.39024  Sterimol/L: 22.7015 
 
 Surface and Volume Properties
  Accessible surface: 799.371  Positive charged surface: 482.262  Negative charged surface: 312.393  Volume: 451
  Hydrophobic surface: 651.837  Hydrophilic surface: 147.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01284109
ENAMINE-ZINC02664066