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NCID-ZINC01694563

MMsINC code: MMs02325737

Type: Neutral
Formula: C5H12O4
SMILES:   OC(C(O)CO)CCO
InChI:   InChI=1/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.147 g/mol  logS: 1.01785  SlogP: -1.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102078  Sterimol/B1: 2.49203  Sterimol/B2: 3.192  Sterimol/B3: 3.26182
  Sterimol/B4: 3.73601  Sterimol/L: 11.5984 
 
 Surface and Volume Properties
  Accessible surface: 321.627  Positive charged surface: 244.767  Negative charged surface: 76.8596  Volume: 128.375
  Hydrophobic surface: 138.305  Hydrophilic surface: 183.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.