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PUBCHEM-ZINC05842634

 MMsINC code: MMs03411639
Type: Neutral
Formula: C13H22O4
SMILES:   OC1CC(O)CCC1C(=O)C1CCCCC1O
InChI:   InChI=1/C13H22O4/c14-8-5-6-10(12(16)7-8)13(17)9-3-1-2-4-11(9)15/h8-12,14-16H,1-7H2/t8-,9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=45.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -0.85075  SlogP: 0.6285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164839  Sterimol/B1: 2.80602  Sterimol/B2: 3.61937  Sterimol/B3: 3.80658
  Sterimol/B4: 5.41192  Sterimol/L: 12.8163 
 
 Surface and Volume Properties
  Accessible surface: 446.023  Positive charged surface: 351.907  Negative charged surface: 94.1154  Volume: 236.5
  Hydrophobic surface: 314.393  Hydrophilic surface: 131.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.