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PUBCHEM-ZINC02777291

 MMsINC code: MMs02922755
Type: Neutral
Formula: C18H20ClNO2
SMILES:   Clc1ccc(cc1)C(NC(=O)c1ccc(OCCC)cc1)C
InChI:   InChI=1/C18H20ClNO2/c1-3-12-22-17-10-6-15(7-11-17)18(21)20-13(2)14-4-8-16(19)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.816 g/mol  logS: -4.93977  SlogP: 4.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368375  Sterimol/B1: 3.38688  Sterimol/B2: 3.57697  Sterimol/B3: 4.19496
  Sterimol/B4: 7.00548  Sterimol/L: 17.8068 
 
 Surface and Volume Properties
  Accessible surface: 602.563  Positive charged surface: 331.876  Negative charged surface: 270.687  Volume: 311.25
  Hydrophobic surface: 519.711  Hydrophilic surface: 82.852
 
 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.