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ENAMINE-ZINC03316843

 MMsINC code: MMs01367477
Type: Neutral
Formula: C8H10ClNO2
SMILES:   ClC(C(=O)NCc1occc1)C
InChI:   InChI=1/C8H10ClNO2/c1-6(9)8(11)10-5-7-3-2-4-12-7/h2-4,6H,5H2,1H3,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.626 g/mol  logS: -2.37507  SlogP: 2.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088228  Sterimol/B1: 2.82004  Sterimol/B2: 3.34972  Sterimol/B3: 3.44752
  Sterimol/B4: 4.35886  Sterimol/L: 12.4879 
 
 Surface and Volume Properties
  Accessible surface: 394.698  Positive charged surface: 191.752  Negative charged surface: 202.946  Volume: 169.75
  Hydrophobic surface: 245.823  Hydrophilic surface: 148.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.