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PUBCHEM-ZINC05760710

 MMsINC code: MMs03374043
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(C)C)C(=O)CCCCC(O)=O
InChI:   InChI=1/C9H16O4/c1-7(2)13-9(12)6-4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=4.37124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.81635  SlogP: 1.583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434232  Sterimol/B1: 2.24931  Sterimol/B2: 2.50038  Sterimol/B3: 3.52713
  Sterimol/B4: 4.57588  Sterimol/L: 15.4077 
 
 Surface and Volume Properties
  Accessible surface: 429.792  Positive charged surface: 298.264  Negative charged surface: 131.528  Volume: 190.875
  Hydrophobic surface: 256.627  Hydrophilic surface: 173.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03374044
PUBCHEM-ZINC05760710