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PUBCHEM-ZINC06020395

 MMsINC code: MMs03495470
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)C(CC(CC(O)=O)(C)C)C
InChI:   InChI=1/C9H16O4/c1-6(8(12)13)4-9(2,3)5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.98181  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183408  Sterimol/B1: 2.50986  Sterimol/B2: 3.12787  Sterimol/B3: 3.58549
  Sterimol/B4: 5.41361  Sterimol/L: 11.8077 
 
 Surface and Volume Properties
  Accessible surface: 374.068  Positive charged surface: 241.875  Negative charged surface: 132.193  Volume: 178.75
  Hydrophobic surface: 171.02  Hydrophilic surface: 203.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03495471
PUBCHEM-ZINC06020395