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NCID-ZINC01597352

 MMsINC code: MMs02251227
Type: Neutral
Formula: C12H21ClO2
SMILES:   ClCCC(OC1CCC(CC1)C(C)C)=O
InChI:   InChI=1/C12H21ClO2/c1-9(2)10-3-5-11(6-4-10)15-12(14)7-8-13/h9-11H,3-8H2,1-2H3/t10-,11+

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Potential Energy
Epot(MMFF94)=22.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.751 g/mol  logS: -3.66271  SlogP: 3.3733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145219  Sterimol/B1: 2.23629  Sterimol/B2: 3.88585  Sterimol/B3: 4.17931
  Sterimol/B4: 5.10959  Sterimol/L: 14.1988 
 
 Surface and Volume Properties
  Accessible surface: 466.753  Positive charged surface: 305.623  Negative charged surface: 161.13  Volume: 237.875
  Hydrophobic surface: 329.227  Hydrophilic surface: 137.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.