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CHEMDIV-ZINC06743849

 MMsINC code: MMs01008506
Type: Neutral
Formula: C25H34ClNO2
SMILES:   Clc1ccc(cc1)C(C(O)(CC(C)C)c1ccc(cc1)CC)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO2/c1-4-20-5-9-22(10-6-20)25(28,17-19(2)3)24(18-27-13-15-29-16-14-27)21-7-11-23(26)12-8-21/h5-12,19,24,28H,4,13-18H2,1-3H3/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.005 g/mol  logS: -6.33205  SlogP: 5.56357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193786  Sterimol/B1: 3.57586  Sterimol/B2: 3.57605  Sterimol/B3: 4.12196
  Sterimol/B4: 9.47654  Sterimol/L: 16.004 
 
 Surface and Volume Properties
  Accessible surface: 695.72  Positive charged surface: 472.298  Negative charged surface: 223.422  Volume: 427.5
  Hydrophobic surface: 611.04  Hydrophilic surface: 84.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01008507
CHEMDIV-ZINC06743849