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PUBCHEM-ZINC01532387

 MMsINC code: MMs02813598
Type: Neutral
Formula: C5H8O4
SMILES:   OC(C(=O)C(=O)C)CO
InChI:   InChI=1/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: 0.14448  SlogP: -1.5023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104549  Sterimol/B1: 2.65292  Sterimol/B2: 2.95614  Sterimol/B3: 3.24801
  Sterimol/B4: 3.70738  Sterimol/L: 9.77263 
 
 Surface and Volume Properties
  Accessible surface: 300.313  Positive charged surface: 185.018  Negative charged surface: 115.295  Volume: 115.875
  Hydrophobic surface: 136.1  Hydrophilic surface: 164.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.