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ENAMINE-ZINC03316842

 MMsINC code: MMs01367476
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-/m0/s1

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Potential Energy
Epot(MMFF94)=19.0286 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: 0.0904125  Sterimol/B1: 2.77271  Sterimol/B2: 2.93577  Sterimol/B3: 3.66114
  Sterimol/B4: 4.70958  Sterimol/L: 12.3405 
 
 Surface and Volume Properties
  Accessible surface: 392.045  Positive charged surface: 191.536  Negative charged surface: 200.508  Volume: 170.125
  Hydrophobic surface: 245.175  Hydrophilic surface: 146.87
 
 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.