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NCID-ZINC01693578

 MMsINC code: MMs02325066
Type: Neutral
Formula: C6H12O2
SMILES:   O(CCC(C)C)C=O
InChI:   InChI=1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.45441  SlogP: 1.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970588  Sterimol/B1: 2.05807  Sterimol/B2: 2.56663  Sterimol/B3: 3.16561
  Sterimol/B4: 4.69104  Sterimol/L: 11.218 
 
 Surface and Volume Properties
  Accessible surface: 317.984  Positive charged surface: 223.527  Negative charged surface: 94.457  Volume: 129.125
  Hydrophobic surface: 192.703  Hydrophilic surface: 125.281
 
 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.