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PUBCHEM-ZINC06483298

 MMsINC code: MMs03759670
Type: Neutral
Formula: C13H21ClO4
SMILES:   ClC1CC(C(=O)CCCCC(O)=O)C(OC)CC1
InChI:   InChI=1/C13H21ClO4/c1-18-12-7-6-9(14)8-10(12)11(15)4-2-3-5-13(16)17/h9-10,12H,2-8H2,1H3,(H,16,17)/t9-,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=20.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.76 g/mol  logS: -1.50366  SlogP: 3.0429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485682  Sterimol/B1: 2.34689  Sterimol/B2: 3.05873  Sterimol/B3: 3.06535
  Sterimol/B4: 8.78178  Sterimol/L: 16.1414 
 
 Surface and Volume Properties
  Accessible surface: 528.04  Positive charged surface: 355.599  Negative charged surface: 172.442  Volume: 262.25
  Hydrophobic surface: 336.098  Hydrophilic surface: 191.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03759671
PUBCHEM-ZINC06483298