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PUBCHEM-ZINC03814354

 MMsINC code: MMs03077005
Type: Neutral
Formula: C12H11FN2O3
SMILES:   Fc1cc2c(OC(CC23NC(=O)NC3=O)C)cc1
InChI:   InChI=1/C12H11FN2O3/c1-6-5-12(10(16)14-11(17)15-12)8-4-7(13)2-3-9(8)18-6/h2-4,6H,5H2,1H3,(H2,14,15,16,17)/t6-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.229 g/mol  logS: -2.93156  SlogP: 1.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170742  Sterimol/B1: 3.26931  Sterimol/B2: 3.5433  Sterimol/B3: 4.05603
  Sterimol/B4: 7.38636  Sterimol/L: 11.4062 
 
 Surface and Volume Properties
  Accessible surface: 416.961  Positive charged surface: 231.218  Negative charged surface: 185.743  Volume: 208.75
  Hydrophobic surface: 249.676  Hydrophilic surface: 167.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.