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PUBCHEM-ZINC02019249

 MMsINC code: MMs02854909
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)C(C(C)C)C
InChI:   InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.02772  SlogP: 1.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17047  Sterimol/B1: 2.15926  Sterimol/B2: 2.79792  Sterimol/B3: 3.00845
  Sterimol/B4: 5.44957  Sterimol/L: 9.18825 
 
 Surface and Volume Properties
  Accessible surface: 298.606  Positive charged surface: 201.214  Negative charged surface: 97.3916  Volume: 124
  Hydrophobic surface: 157.667  Hydrophilic surface: 140.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02854910
PUBCHEM-ZINC02019249