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NCID-ZINC04803621

 MMsINC code: MMs02408077
Type: Neutral
Formula: C7H12ClNO2
SMILES:   ClC(CN1CC(OC1=O)C)C
InChI:   InChI=1/C7H12ClNO2/c1-5(8)3-9-4-6(2)11-7(9)10/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.631 g/mol  logS: -1.30248  SlogP: 1.8743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997993  Sterimol/B1: 2.65196  Sterimol/B2: 2.65278  Sterimol/B3: 3.54842
  Sterimol/B4: 4.50026  Sterimol/L: 11.661 
 
 Surface and Volume Properties
  Accessible surface: 361.726  Positive charged surface: 230.25  Negative charged surface: 131.477  Volume: 162
  Hydrophobic surface: 211.147  Hydrophilic surface: 150.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.