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NCID-ZINC01597358

 MMsINC code: MMs02251232
Type: Neutral
Formula: C13H23ClO2
SMILES:   ClCCC(OC1CCC(CC1)C(CC)C)=O
InChI:   InChI=1/C13H23ClO2/c1-3-10(2)11-4-6-12(7-5-11)16-13(15)8-9-14/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=25.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.778 g/mol  logS: -4.17793  SlogP: 3.7634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511208  Sterimol/B1: 2.56529  Sterimol/B2: 3.28064  Sterimol/B3: 3.58934
  Sterimol/B4: 4.59232  Sterimol/L: 17.1964 
 
 Surface and Volume Properties
  Accessible surface: 498.002  Positive charged surface: 329.328  Negative charged surface: 168.674  Volume: 251.875
  Hydrophobic surface: 352.286  Hydrophilic surface: 145.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.