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PUBCHEM-ZINC03642467

 MMsINC code: MMs03031805
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)=89.3037 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: 0.248651  Sterimol/B1: 2.14151  Sterimol/B2: 3.30728  Sterimol/B3: 4.56666
  Sterimol/B4: 8.86856  Sterimol/L: 14.4369 
 
 Surface and Volume Properties
  Accessible surface: 533.169  Positive charged surface: 328.537  Negative charged surface: 204.632  Volume: 308.125
  Hydrophobic surface: 495.444  Hydrophilic surface: 37.725
 
 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


MMs03031806
PUBCHEM-ZINC03642467