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PUBCHEM-ZINC02504957

 MMsINC code: MMs02890156
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)\C=C\c1cccc(C)c1C
InChI:   InChI=1/C11H12O2/c1-8-4-3-5-10(9(8)2)6-7-11(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.80794  SlogP: 2.40124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162052  Sterimol/B1: 2.10446  Sterimol/B2: 2.51255  Sterimol/B3: 3.31724
  Sterimol/B4: 5.49533  Sterimol/L: 12.9341 
 
 Surface and Volume Properties
  Accessible surface: 386.456  Positive charged surface: 205.92  Negative charged surface: 180.536  Volume: 182.375
  Hydrophobic surface: 283.28  Hydrophilic surface: 103.176
 
 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


MMs02890157
PUBCHEM-ZINC02504957