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PUBCHEM-ZINC06020222

 MMsINC code: MMs03495302
Type: Neutral
Formula: C5H10O4
SMILES:   O(C(=O)C(O)C)CCO
InChI:   InChI=1/C5H10O4/c1-4(7)5(8)9-3-2-6/h4,6-7H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.07916  SlogP: -1.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744426  Sterimol/B1: 2.1544  Sterimol/B2: 2.57066  Sterimol/B3: 3.20472
  Sterimol/B4: 4.68496  Sterimol/L: 10.545 
 
 Surface and Volume Properties
  Accessible surface: 325.61  Positive charged surface: 239.463  Negative charged surface: 86.1463  Volume: 126
  Hydrophobic surface: 168.644  Hydrophilic surface: 156.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.