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CHEMBRIDGE-ZINC03110523

 MMsINC code: MMs00752455
Type: Neutral
Formula: C11H10O4
SMILES:   OC(=O)/C(/O)=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -2.33945  SlogP: 1.70422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184535  Sterimol/B1: 2.64845  Sterimol/B2: 3.05572  Sterimol/B3: 3.57689
  Sterimol/B4: 3.92128  Sterimol/L: 12.8947 
 
 Surface and Volume Properties
  Accessible surface: 409.536  Positive charged surface: 212.934  Negative charged surface: 196.601  Volume: 191.25
  Hydrophobic surface: 250.888  Hydrophilic surface: 158.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00752456
CHEMBRIDGE-ZINC03110523