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IBS-ZINC02077836

 MMsINC code: MMs01781638
Type: Neutral
Formula: C9H16O3
SMILES:   OC(=O)C(CCC(=O)C)CCC
InChI:   InChI=1/C9H16O3/c1-3-4-8(9(11)12)6-5-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=15.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.12291  SlogP: 1.8565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618271  Sterimol/B1: 2.84014  Sterimol/B2: 2.84639  Sterimol/B3: 3.01942
  Sterimol/B4: 5.1457  Sterimol/L: 13.2522 
 
 Surface and Volume Properties
  Accessible surface: 397.179  Positive charged surface: 277.449  Negative charged surface: 119.729  Volume: 177.25
  Hydrophobic surface: 261.719  Hydrophilic surface: 135.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01781639
IBS-ZINC02077836