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NCID-ZINC00399596

 MMsINC code: MMs02216101
Type: Neutral
Formula: C10H12ClNO2
SMILES:   Clc1cc(OC)c(NC(=O)CC)cc1
InChI:   InChI=1/C10H12ClNO2/c1-3-10(13)12-8-5-4-7(11)6-9(8)14-2/h4-6H,3H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.664 g/mol  logS: -2.58077  SlogP: 2.6971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358958  Sterimol/B1: 2.5396  Sterimol/B2: 3.13726  Sterimol/B3: 4.85984
  Sterimol/B4: 5.01421  Sterimol/L: 12.9977 
 
 Surface and Volume Properties
  Accessible surface: 421.76  Positive charged surface: 263.544  Negative charged surface: 158.216  Volume: 197
  Hydrophobic surface: 355.565  Hydrophilic surface: 66.195
 
 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.