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NCID-ZINC01597243

 MMsINC code: MMs02251138
Type: Neutral
Formula: C11H19ClO2
SMILES:   ClCC(OC1CCCCC1C(C)C)=O
InChI:   InChI=1/C11H19ClO2/c1-8(2)9-5-3-4-6-10(9)14-11(13)7-12/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=37.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.724 g/mol  logS: -3.46734  SlogP: 2.9832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199937  Sterimol/B1: 2.55115  Sterimol/B2: 2.55399  Sterimol/B3: 4.11982
  Sterimol/B4: 7.61238  Sterimol/L: 12.0291 
 
 Surface and Volume Properties
  Accessible surface: 433.509  Positive charged surface: 275.906  Negative charged surface: 157.603  Volume: 216.25
  Hydrophobic surface: 297.15  Hydrophilic surface: 136.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.