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CHEMDIV-ZINC03901930

 MMsINC code: MMs00918413
Type: Neutral
Formula: C15H20ClNO2
SMILES:   Clc1ccccc1C(OC1CC(N(CC1C)C)C)=O
InChI:   InChI=1/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/t10-,11+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.783 g/mol  logS: -3.48015  SlogP: 3.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222173  Sterimol/B1: 2.10941  Sterimol/B2: 3.89216  Sterimol/B3: 5.16915
  Sterimol/B4: 7.42369  Sterimol/L: 13.1677 
 
 Surface and Volume Properties
  Accessible surface: 505.167  Positive charged surface: 321.777  Negative charged surface: 183.39  Volume: 274.375
  Hydrophobic surface: 447.627  Hydrophilic surface: 57.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00918414
CHEMDIV-ZINC03901930