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PUBCHEM-ZINC02172172

 MMsINC code: MMs02880535
Type: Neutral
Formula: C11H14ClNO2
SMILES:   Clc1cccc(C)c1NC(OCCC)=O
InChI:   InChI=1/C11H14ClNO2/c1-3-7-15-11(14)13-10-8(2)5-4-6-9(10)12/h4-6H,3,7H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.691 g/mol  logS: -3.08753  SlogP: 3.60692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519418  Sterimol/B1: 2.27429  Sterimol/B2: 3.73539  Sterimol/B3: 4.37647
  Sterimol/B4: 4.89783  Sterimol/L: 14.639 
 
 Surface and Volume Properties
  Accessible surface: 457.279  Positive charged surface: 266.635  Negative charged surface: 190.644  Volume: 215.5
  Hydrophobic surface: 385.34  Hydrophilic surface: 71.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.