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NCID-ZINC04758563

 MMsINC code: MMs02400820
Type: Neutral
Formula: C6H10O2
SMILES:   O1C(C)C(CC1=O)C
InChI:   InChI=1/C6H10O2/c1-4-3-6(7)8-5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.76022  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266171  Sterimol/B1: 2.4332  Sterimol/B2: 2.51783  Sterimol/B3: 3.45872
  Sterimol/B4: 4.99332  Sterimol/L: 8.30316 
 
 Surface and Volume Properties
  Accessible surface: 284.317  Positive charged surface: 187.887  Negative charged surface: 96.4294  Volume: 116.875
  Hydrophobic surface: 174.342  Hydrophilic surface: 109.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.