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ACROSORGANICS-ZINC02041073

 MMsINC code: MMs00012722
Type: Neutral
Formula: C7H14O
SMILES:   O=C(CCC(C)C)C
InChI:   InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.68404  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.094504  Sterimol/B1: 2.10779  Sterimol/B2: 2.56263  Sterimol/B3: 3.24136
  Sterimol/B4: 4.69063  Sterimol/L: 10.9525 
 
 Surface and Volume Properties
  Accessible surface: 328.2  Positive charged surface: 227.477  Negative charged surface: 100.723  Volume: 138.75
  Hydrophobic surface: 246.815  Hydrophilic surface: 81.385
 
 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.