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PUBCHEM-ZINC02006404

 MMsINC code: MMs02846541
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CC(CC)C)C
InChI:   InChI=1/C8H16O2/c1-4-6(2)5-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194271  Sterimol/B1: 2.21743  Sterimol/B2: 2.95067  Sterimol/B3: 3.70165
  Sterimol/B4: 5.06225  Sterimol/L: 10.9522 
 
 Surface and Volume Properties
  Accessible surface: 353.197  Positive charged surface: 238.542  Negative charged surface: 114.656  Volume: 159.625
  Hydrophobic surface: 201.53  Hydrophilic surface: 151.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02846542
PUBCHEM-ZINC02006404