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PUBCHEM-ZINC06728820

 MMsINC code: MMs03848900
Type: Neutral
Formula: C17H18ClNO
SMILES:   Clc1cc(CNC2CC2)c(OCc2ccccc2)cc1
InChI:   InChI=1/C17H18ClNO/c18-15-6-9-17(14(10-15)11-19-16-7-8-16)20-12-13-4-2-1-3-5-13/h1-6,9-10,16,19H,7-8,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.79 g/mol  logS: -4.23033  SlogP: 4.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120762  Sterimol/B1: 3.44211  Sterimol/B2: 3.74963  Sterimol/B3: 6.07341
  Sterimol/B4: 6.21062  Sterimol/L: 14.5624 
 
 Surface and Volume Properties
  Accessible surface: 556.049  Positive charged surface: 310.516  Negative charged surface: 245.532  Volume: 285.875
  Hydrophobic surface: 497.28  Hydrophilic surface: 58.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03848901
PUBCHEM-ZINC06728820