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ENAMINE-ZINC06082940

 MMsINC code: MMs01653246
Type: Tautomer
Formula: C23H30ClNO3
SMILES:   Clc1ccccc1COCC(O)CN(Cc1ccccc1O)C1CCCCC1
InChI:   InChI=1/C23H30ClNO3/c24-22-12-6-4-9-19(22)16-28-17-21(26)15-25(20-10-2-1-3-11-20)14-18-8-5-7-13-23(18)27/h4-9,12-13,20-21,26-27H,1-3,10-11,14-17H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.95 g/mol  logS: -4.80781  SlogP: 5.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1015  Sterimol/B1: 2.40518  Sterimol/B2: 3.48713  Sterimol/B3: 5.49286
  Sterimol/B4: 10.3204  Sterimol/L: 16.3494 
 
 Surface and Volume Properties
  Accessible surface: 692.671  Positive charged surface: 424.042  Negative charged surface: 268.628  Volume: 398.875
  Hydrophobic surface: 624.361  Hydrophilic surface: 68.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01653245
ENAMINE-ZINC06082940