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PUBCHEM-ZINC05821379

 MMsINC code: MMs03400432
Type: Neutral
Formula: C13H22O3
SMILES:   O=C1CCCCC1CCC(OCCCC)=O
InChI:   InChI=1/C13H22O3/c1-2-3-10-16-13(15)9-8-11-6-4-5-7-12(11)14/h11H,2-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.16395  SlogP: 2.8692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301167  Sterimol/B1: 2.81992  Sterimol/B2: 3.16144  Sterimol/B3: 3.46229
  Sterimol/B4: 4.27199  Sterimol/L: 17.4154 
 
 Surface and Volume Properties
  Accessible surface: 498.355  Positive charged surface: 375.532  Negative charged surface: 122.823  Volume: 239.5
  Hydrophobic surface: 408.049  Hydrophilic surface: 90.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.