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CHEMBLOCK-ZINC00061858

 MMsINC code: MMs00492286
Type: Neutral
Formula: C11H10O3
SMILES:   OC(=O)\C=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H10O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.198 g/mol  logS: -2.66537  SlogP: 1.81852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00566806  Sterimol/B1: 2.10396  Sterimol/B2: 2.51232  Sterimol/B3: 3.02883
  Sterimol/B4: 4.75826  Sterimol/L: 14.3116 
 
 Surface and Volume Properties
  Accessible surface: 403.966  Positive charged surface: 203.606  Negative charged surface: 200.36  Volume: 183.5
  Hydrophobic surface: 265.713  Hydrophilic surface: 138.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00492287
CHEMBLOCK-ZINC00061858