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CHEMDIV-ZINC06743520

 MMsINC code: MMs01008287
Type: Neutral
Formula: C25H34ClNO3
SMILES:   Clc1ccc(cc1)C(C(O)(CCC(C)C)c1ccc(OC)cc1)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO3/c1-19(2)12-13-25(28,21-6-10-23(29-3)11-7-21)24(18-27-14-16-30-17-15-27)20-4-8-22(26)9-5-20/h4-11,19,24,28H,12-18H2,1-3H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.004 g/mol  logS: -5.90851  SlogP: 5.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232195  Sterimol/B1: 2.15886  Sterimol/B2: 2.53521  Sterimol/B3: 6.34522
  Sterimol/B4: 11.1993  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 686.27  Positive charged surface: 476.555  Negative charged surface: 209.715  Volume: 434.5
  Hydrophobic surface: 610.034  Hydrophilic surface: 76.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01008288
CHEMDIV-ZINC06743520