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NCID-ZINC01694564

 MMsINC code: MMs02325738
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3743 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: 0.127101  Sterimol/B1: 2.48302  Sterimol/B2: 3.04556  Sterimol/B3: 3.12167
  Sterimol/B4: 3.81041  Sterimol/L: 11.5993 
 
 Surface and Volume Properties
  Accessible surface: 318.816  Positive charged surface: 242.183  Negative charged surface: 76.633  Volume: 127.75
  Hydrophobic surface: 144.234  Hydrophilic surface: 174.582
 
 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.