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NCID-ZINC02036843

 MMsINC code: MMs02378938
Type: Neutral
Formula: C5H8O2
SMILES:   O1CCCC1C=O
InChI:   InChI=1/C5H8O2/c6-4-5-2-1-3-7-5/h4-5H,1-3H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.31811  SlogP: 0.3643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253972  Sterimol/B1: 2.53746  Sterimol/B2: 2.57375  Sterimol/B3: 3.49713
  Sterimol/B4: 3.7074  Sterimol/L: 7.93736 
 
 Surface and Volume Properties
  Accessible surface: 264.139  Positive charged surface: 197.927  Negative charged surface: 66.2121  Volume: 102.375
  Hydrophobic surface: 191.42  Hydrophilic surface: 72.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.