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PUBCHEM-ZINC05134604

 MMsINC code: MMs03209589
Type: Neutral
Formula: C5H10O3
SMILES:   OC1C(O)CCC1O
InChI:   InChI=1/C5H10O3/c6-3-1-2-4(7)5(3)8/h3-8H,1-2H2/t3-,4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.4647  SlogP: -1.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242619  Sterimol/B1: 2.43395  Sterimol/B2: 2.53157  Sterimol/B3: 3.3441
  Sterimol/B4: 4.91689  Sterimol/L: 8.74477 
 
 Surface and Volume Properties
  Accessible surface: 280.842  Positive charged surface: 216.465  Negative charged surface: 64.3768  Volume: 111.25
  Hydrophobic surface: 141.704  Hydrophilic surface: 139.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.