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NCID-ZINC05716366

 MMsINC code: MMs02488796
Type: Neutral
Formula: C13H23ClO2
SMILES:   ClC(C(OC1CCCCC1CC(C)C)=O)C
InChI:   InChI=1/C13H23ClO2/c1-9(2)8-11-6-4-5-7-12(11)16-13(15)10(3)14/h9-12H,4-8H2,1-3H3/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=36.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.778 g/mol  logS: -4.30977  SlogP: 4.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136431  Sterimol/B1: 2.76985  Sterimol/B2: 3.20219  Sterimol/B3: 3.93751
  Sterimol/B4: 7.40181  Sterimol/L: 13.2182 
 
 Surface and Volume Properties
  Accessible surface: 488.718  Positive charged surface: 314.854  Negative charged surface: 173.864  Volume: 254.125
  Hydrophobic surface: 344.87  Hydrophilic surface: 143.848
 
 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.