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NCID-ZINC04972689

 MMsINC code: MMs02421449
Type: Neutral
Formula: C5H8O2
SMILES:   O1CC(CC1=O)C
InChI:   InChI=1/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.52106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.43301  SlogP: 0.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290977  Sterimol/B1: 2.53592  Sterimol/B2: 2.81941  Sterimol/B3: 3.3821
  Sterimol/B4: 4.05975  Sterimol/L: 8.47955 
 
 Surface and Volume Properties
  Accessible surface: 260.453  Positive charged surface: 176.654  Negative charged surface: 83.7991  Volume: 100.5
  Hydrophobic surface: 165.988  Hydrophilic surface: 94.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.