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CHEMBRIDGE-ZINC00476479

 MMsINC code: MMs00629402
Type: Neutral
Formula: C17H18ClNO2
SMILES:   Clc1cc(OC(C(=O)Nc2cc(ccc2)CC)C)ccc1
InChI:   InChI=1/C17H18ClNO2/c1-3-13-6-4-8-15(10-13)19-17(20)12(2)21-16-9-5-7-14(18)11-16/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.789 g/mol  logS: -5.48233  SlogP: 4.30837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487166  Sterimol/B1: 3.30958  Sterimol/B2: 3.70947  Sterimol/B3: 3.93848
  Sterimol/B4: 6.13627  Sterimol/L: 17.4093 
 
 Surface and Volume Properties
  Accessible surface: 565.854  Positive charged surface: 306.198  Negative charged surface: 259.656  Volume: 294.125
  Hydrophobic surface: 480.985  Hydrophilic surface: 84.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.