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PUBCHEM-ZINC05766747

 MMsINC code: MMs03379766
Type: Neutral
Formula: C7H10O2
SMILES:   O1C(C)(C)C(=O)C=C1C
InChI:   InChI=1/C7H10O2/c1-5-4-6(8)7(2,3)9-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.32474  SlogP: 1.2681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.267251  Sterimol/B1: 2.33023  Sterimol/B2: 3.62464  Sterimol/B3: 3.62659
  Sterimol/B4: 4.655  Sterimol/L: 9.01455 
 
 Surface and Volume Properties
  Accessible surface: 313.173  Positive charged surface: 185.106  Negative charged surface: 128.067  Volume: 130.125
  Hydrophobic surface: 227.434  Hydrophilic surface: 85.739
 
 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.