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CHEMBRIDGE-ZINC02876470

 MMsINC code: MMs00732039
Type: Neutral
Formula: C20H12FNO3
SMILES:   Fc1cc(ccc1)/C(=C/c1oc(cc1)-c1cc(ccc1)C(O)=O)/C#N
InChI:   InChI=1/C20H12FNO3/c21-17-6-2-3-13(10-17)16(12-22)11-18-7-8-19(25-18)14-4-1-5-15(9-14)20(23)24/h1-11H,(H,23,24)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.318 g/mol  logS: -6.43025  SlogP: 4.84808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029431  Sterimol/B1: 3.29334  Sterimol/B2: 3.64302  Sterimol/B3: 4.30099
  Sterimol/B4: 6.47293  Sterimol/L: 16.9884 
 
 Surface and Volume Properties
  Accessible surface: 570.845  Positive charged surface: 282.062  Negative charged surface: 288.783  Volume: 307.5
  Hydrophobic surface: 429.584  Hydrophilic surface: 141.261
 
 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


MMs00732040
CHEMBRIDGE-ZINC02876470