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PUBCHEM-ZINC05191298

 MMsINC code: MMs03222289
Type: Neutral
Formula: C5H10O3
SMILES:   O1C(CCC1O)CO
InChI:   InChI=1/C5H10O3/c6-3-4-1-2-5(7)8-4/h4-7H,1-3H2/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.23879  SlogP: -0.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149647  Sterimol/B1: 2.2634  Sterimol/B2: 2.76623  Sterimol/B3: 3.01806
  Sterimol/B4: 4.95095  Sterimol/L: 9.16746 
 
 Surface and Volume Properties
  Accessible surface: 294.675  Positive charged surface: 225.575  Negative charged surface: 69.1001  Volume: 112.75
  Hydrophobic surface: 171.026  Hydrophilic surface: 123.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.