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NCID-ZINC04353146

 MMsINC code: MMs02383576
Type: Neutral
Formula: C6H10O2
SMILES:   O1CCC(C)(C)C1=O
InChI:   InChI=1/C6H10O2/c1-6(2)3-4-8-5(6)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.63478  SlogP: 0.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468847  Sterimol/B1: 2.30949  Sterimol/B2: 3.18888  Sterimol/B3: 4.04972
  Sterimol/B4: 4.87131  Sterimol/L: 7.87065 
 
 Surface and Volume Properties
  Accessible surface: 281.647  Positive charged surface: 189.355  Negative charged surface: 92.2918  Volume: 117.375
  Hydrophobic surface: 187.882  Hydrophilic surface: 93.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.