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NCID-ZINC01704116

 MMsINC code: MMs02332988
Type: Neutral
Formula: C5H8O2
SMILES:   OC1CCCC1=O
InChI:   InChI=1/C5H8O2/c6-4-2-1-3-5(4)7/h4,6H,1-3H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.15365  SlogP: 0.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250531  Sterimol/B1: 2.61184  Sterimol/B2: 2.97123  Sterimol/B3: 3.19188
  Sterimol/B4: 4.33705  Sterimol/L: 7.88402 
 
 Surface and Volume Properties
  Accessible surface: 263.823  Positive charged surface: 178.483  Negative charged surface: 85.3398  Volume: 99.125
  Hydrophobic surface: 168.302  Hydrophilic surface: 95.521
 
 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.