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CHEMBRIDGE-ZINC04122420

 MMsINC code: MMs00762216
Type: Neutral
Formula: C9H10ClNO2
SMILES:   ClC=1CC2C(CC=1)C(=O)N(C)C2=O
InChI:   InChI=1/C9H10ClNO2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2,6-7H,3-4H2,1H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=1.57963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.637 g/mol  logS: -0.95556  SlogP: 1.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228661  Sterimol/B1: 3.04259  Sterimol/B2: 3.59252  Sterimol/B3: 4.0863
  Sterimol/B4: 4.12085  Sterimol/L: 10.3567 
 
 Surface and Volume Properties
  Accessible surface: 365.499  Positive charged surface: 211.177  Negative charged surface: 154.323  Volume: 171.5
  Hydrophobic surface: 278.207  Hydrophilic surface: 87.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.