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PUBCHEM-ZINC02805955

 MMsINC code: MMs02931231
Type: Neutral
Formula: C12H14ClNO
SMILES:   Clc1ccccc1CNC(=O)C1CC1C
InChI:   InChI=1/C12H14ClNO/c1-8-6-10(8)12(15)14-7-9-4-2-3-5-11(9)13/h2-5,8,10H,6-7H2,1H3,(H,14,15)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.703 g/mol  logS: -3.08938  SlogP: 2.8786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704328  Sterimol/B1: 2.89281  Sterimol/B2: 3.10474  Sterimol/B3: 3.8931
  Sterimol/B4: 4.90713  Sterimol/L: 14.1622 
 
 Surface and Volume Properties
  Accessible surface: 448.192  Positive charged surface: 256.176  Negative charged surface: 192.016  Volume: 218.375
  Hydrophobic surface: 393.356  Hydrophilic surface: 54.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.