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PUBCHEM-ZINC06483211

 MMsINC code: MMs03759583
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)=25.7714 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: 0.0543313  Sterimol/B1: 1.98706  Sterimol/B2: 3.27378  Sterimol/B3: 3.81492
  Sterimol/B4: 7.93084  Sterimol/L: 16.1367 
 
 Surface and Volume Properties
  Accessible surface: 516.682  Positive charged surface: 357.129  Negative charged surface: 159.553  Volume: 262.25
  Hydrophobic surface: 334.885  Hydrophilic surface: 181.797
 
 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


MMs03759584
PUBCHEM-ZINC06483211