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PUBCHEM-ZINC03642464

 MMsINC code: MMs03031801
Type: Neutral
Formula: C18H22ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN(C)C)C)c1ccccc1
InChI:   InChI=1/C18H22ClNO/c1-14(13-20(2)3)18(21,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12,14,21H,13H2,1-3H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.833 g/mol  logS: -3.95952  SlogP: 4.0851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239  Sterimol/B1: 2.03854  Sterimol/B2: 3.72374  Sterimol/B3: 4.28577
  Sterimol/B4: 10.1416  Sterimol/L: 13.1531 
 
 Surface and Volume Properties
  Accessible surface: 532.418  Positive charged surface: 328.023  Negative charged surface: 204.396  Volume: 307.5
  Hydrophobic surface: 500.793  Hydrophilic surface: 31.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03031802
PUBCHEM-ZINC03642464