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ASINEX-ZINC00311612

 MMsINC code: MMs00116199
Type: Neutral
Formula: C18H20ClNO2
SMILES:   Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C18H20ClNO2/c1-12(2)14-4-7-16(8-5-14)20-18(21)11-22-17-9-6-15(19)10-13(17)3/h4-10,12H,11H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.816 g/mol  logS: -5.83081  SlogP: 4.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256906  Sterimol/B1: 2.0824  Sterimol/B2: 3.20884  Sterimol/B3: 3.47629
  Sterimol/B4: 6.58032  Sterimol/L: 19.8866 
 
 Surface and Volume Properties
  Accessible surface: 593.496  Positive charged surface: 340.385  Negative charged surface: 253.111  Volume: 308.25
  Hydrophobic surface: 505.524  Hydrophilic surface: 87.972
 
 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: no related molecules available.