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NCID-ZINC01690300

 MMsINC code: MMs02322621
Type: Neutral
Formula: C5H8O2
SMILES:   O1C2C1CCC2O
InChI:   InChI=1/C5H8O2/c6-3-1-2-4-5(3)7-4/h3-6H,1-2H2/t3-,4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.23186  SlogP: -0.0915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256795  Sterimol/B1: 2.35019  Sterimol/B2: 2.56407  Sterimol/B3: 3.11661
  Sterimol/B4: 4.688  Sterimol/L: 7.84388 
 
 Surface and Volume Properties
  Accessible surface: 259.025  Positive charged surface: 168.617  Negative charged surface: 90.4074  Volume: 99.625
  Hydrophobic surface: 182.952  Hydrophilic surface: 76.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.