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PUBCHEM-ZINC05188054

 MMsINC code: MMs03221734
Type: Neutral
Formula: C7H8O2
SMILES:   OC(=O)C1C=CCC=C1
InChI:   InChI=1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -0.69871  SlogP: 1.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223003  Sterimol/B1: 2.56873  Sterimol/B2: 3.58996  Sterimol/B3: 3.69161
  Sterimol/B4: 4.03804  Sterimol/L: 9.15973 
 
 Surface and Volume Properties
  Accessible surface: 297.247  Positive charged surface: 199.446  Negative charged surface: 97.8009  Volume: 121
  Hydrophobic surface: 153.272  Hydrophilic surface: 143.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03221735
PUBCHEM-ZINC05188054