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NCID-ZINC04896123

 MMsINC code: MMs02413231
Type: Neutral
Formula: C12H21ClO2
SMILES:   ClCC(OC1CCCCC1C(CC)C)=O
InChI:   InChI=1/C12H21ClO2/c1-3-9(2)10-6-4-5-7-11(10)15-12(14)8-13/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=39.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.751 g/mol  logS: -3.98256  SlogP: 3.3733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242855  Sterimol/B1: 1.969  Sterimol/B2: 2.5297  Sterimol/B3: 4.85056
  Sterimol/B4: 8.56761  Sterimol/L: 11.8116 
 
 Surface and Volume Properties
  Accessible surface: 449.823  Positive charged surface: 288.7  Negative charged surface: 161.123  Volume: 234.875
  Hydrophobic surface: 313.361  Hydrophilic surface: 136.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.