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ACROSORGANICS-ZINC02164698

 MMsINC code: MMs00013000
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(C(C)C)CC
InChI:   InChI=1/C7H14O/c1-4-7(5-8)6(2)3/h5-7H,4H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.57965  SlogP: 1.8675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174387  Sterimol/B1: 2.56505  Sterimol/B2: 3.20686  Sterimol/B3: 3.44152
  Sterimol/B4: 4.59102  Sterimol/L: 9.5948 
 
 Surface and Volume Properties
  Accessible surface: 309.848  Positive charged surface: 214.456  Negative charged surface: 95.3926  Volume: 135.5
  Hydrophobic surface: 209.876  Hydrophilic surface: 99.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.