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PUBCHEM-ZINC06380640

 MMsINC code: MMs03694582
Type: Neutral
Formula: C5H12O3
SMILES:   O(C(O)(O)C)CCC
InChI:   InChI=1/C5H12O3/c1-3-4-8-5(2,6)7/h6-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: -0.29621  SlogP: 0.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123622  Sterimol/B1: 2.83144  Sterimol/B2: 2.91247  Sterimol/B3: 3.30463
  Sterimol/B4: 3.3056  Sterimol/L: 10.842 
 
 Surface and Volume Properties
  Accessible surface: 319.318  Positive charged surface: 227.272  Negative charged surface: 92.0461  Volume: 123.75
  Hydrophobic surface: 185.594  Hydrophilic surface: 133.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.