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NCID-ZINC01605468

 MMsINC code: MMs02257672
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(CC(C)C)C
InChI:   InChI=1/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9703 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: 0.278431  Sterimol/B1: 2.21984  Sterimol/B2: 2.58189  Sterimol/B3: 4.20449
  Sterimol/B4: 4.49418  Sterimol/L: 9.584 
 
 Surface and Volume Properties
  Accessible surface: 318.633  Positive charged surface: 220.306  Negative charged surface: 98.3261  Volume: 136.875
  Hydrophobic surface: 208.452  Hydrophilic surface: 110.181
 
 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.