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PUBCHEM-ZINC02019498

 MMsINC code: MMs02855127
Type: Neutral
Formula: C7H12O2
SMILES:   O=C(C(=O)C)CC(C)C
InChI:   InChI=1/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.50017  SlogP: 1.1906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863648  Sterimol/B1: 2.05796  Sterimol/B2: 2.54894  Sterimol/B3: 3.30618
  Sterimol/B4: 4.76218  Sterimol/L: 10.7945 
 
 Surface and Volume Properties
  Accessible surface: 326.372  Positive charged surface: 211.118  Negative charged surface: 115.254  Volume: 138.125
  Hydrophobic surface: 221.023  Hydrophilic surface: 105.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.