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NCID-ZINC01663838

 MMsINC code: MMs02300158
Type: Neutral
Formula: C7H12O
SMILES:   OC(CC)(C#CC)C
InChI:   InChI=1/C7H12O/c1-4-6-7(3,8)5-2/h8H,5H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.49324  SlogP: 1.17071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139844  Sterimol/B1: 2.64515  Sterimol/B2: 2.71262  Sterimol/B3: 3.84817
  Sterimol/B4: 4.46357  Sterimol/L: 10.3489 
 
 Surface and Volume Properties
  Accessible surface: 325.994  Positive charged surface: 211.574  Negative charged surface: 114.42  Volume: 134.25
  Hydrophobic surface: 219.898  Hydrophilic surface: 106.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.