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NCID-ZINC00389635

 MMsINC code: MMs02214659
Type: Neutral
Formula: C5H8O3
SMILES:   O1C(CCC1=O)CO
InChI:   InChI=1/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.116 g/mol  logS: -0.0287  SlogP: -0.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133316  Sterimol/B1: 2.25599  Sterimol/B2: 2.7857  Sterimol/B3: 2.98108
  Sterimol/B4: 4.91529  Sterimol/L: 8.93918 
 
 Surface and Volume Properties
  Accessible surface: 281.425  Positive charged surface: 193.79  Negative charged surface: 87.6352  Volume: 107.625
  Hydrophobic surface: 156.565  Hydrophilic surface: 124.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.