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PUBCHEM-ZINC02033196

 MMsINC code: MMs02859760
Type: Neutral
Formula: C11H15ClN2O
SMILES:   Clc1cccc(C)c1NC(=O)CNCC
InChI:   InChI=1/C11H15ClN2O/c1-3-13-7-10(15)14-11-8(2)5-4-6-9(11)12/h4-6,13H,3,7H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.707 g/mol  logS: -2.57588  SlogP: 2.19642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661085  Sterimol/B1: 2.22279  Sterimol/B2: 4.09781  Sterimol/B3: 4.35913
  Sterimol/B4: 4.85767  Sterimol/L: 14.5977 
 
 Surface and Volume Properties
  Accessible surface: 454.842  Positive charged surface: 276.061  Negative charged surface: 178.78  Volume: 220.625
  Hydrophobic surface: 376.39  Hydrophilic surface: 78.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02859761
PUBCHEM-ZINC02033196