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PUBCHEM-ZINC02507951

 MMsINC code: MMs02890672
Type: Neutral
Formula: C9H14O4
SMILES:   O1CC(COC(=O)CCC1=O)(C)C
InChI:   InChI=1/C9H14O4/c1-9(2)5-12-7(10)3-4-8(11)13-6-9/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.92487  SlogP: 0.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251957  Sterimol/B1: 2.28301  Sterimol/B2: 3.49095  Sterimol/B3: 3.97266
  Sterimol/B4: 5.32656  Sterimol/L: 9.2457 
 
 Surface and Volume Properties
  Accessible surface: 354.109  Positive charged surface: 216.066  Negative charged surface: 138.043  Volume: 175.75
  Hydrophobic surface: 210.388  Hydrophilic surface: 143.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.