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SIAL-ZINC04825646

 MMsINC code: MMs03926110
Type: Neutral
Formula: C5H10O3
SMILES:   O1CCCC1(O)CO
InChI:   InChI=1/C5H10O3/c6-4-5(7)2-1-3-8-5/h6-7H,1-4H2/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.06356  SlogP: -0.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254151  Sterimol/B1: 2.60321  Sterimol/B2: 2.86018  Sterimol/B3: 3.53158
  Sterimol/B4: 3.5726  Sterimol/L: 9.03077 
 
 Surface and Volume Properties
  Accessible surface: 287.078  Positive charged surface: 225.786  Negative charged surface: 61.2924  Volume: 113.25
  Hydrophobic surface: 188.545  Hydrophilic surface: 98.533
 
 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.