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PUBCHEM-ZINC02019248

 MMsINC code: MMs02854907
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1661 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: 0.170454  Sterimol/B1: 2.83241  Sterimol/B2: 2.97405  Sterimol/B3: 3.07791
  Sterimol/B4: 4.53077  Sterimol/L: 9.18866 
 
 Surface and Volume Properties
  Accessible surface: 298.224  Positive charged surface: 201.865  Negative charged surface: 96.3599  Volume: 124.125
  Hydrophobic surface: 158.152  Hydrophilic surface: 140.072
 
 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


MMs02854908
PUBCHEM-ZINC02019248