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PUBCHEM-ZINC04787155

 MMsINC code: MMs03171240
Type: Neutral
Formula: C9H14O4
SMILES:   OC(=O)C1CC(CCC1C(O)=O)C
InChI:   InChI=1/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=5.58724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.19322  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121271  Sterimol/B1: 2.82118  Sterimol/B2: 2.99655  Sterimol/B3: 4.32055
  Sterimol/B4: 4.92371  Sterimol/L: 10.6389 
 
 Surface and Volume Properties
  Accessible surface: 368.201  Positive charged surface: 255.372  Negative charged surface: 112.829  Volume: 173.75
  Hydrophobic surface: 187.232  Hydrophilic surface: 180.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03171241
PUBCHEM-ZINC04787155