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OAKWOOD-ZINC02386989

 MMsINC code: MMs02543560
Type: Ionized
Formula: C24H19FNO4-
SMILES:   Fc1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C24H20FNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.417 g/mol  logS: -6.29373  SlogP: 3.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468227  Sterimol/B1: 3.21765  Sterimol/B2: 3.51985  Sterimol/B3: 3.57373
  Sterimol/B4: 9.02925  Sterimol/L: 15.9259 
 
 Surface and Volume Properties
  Accessible surface: 663.807  Positive charged surface: 343.626  Negative charged surface: 310.832  Volume: 377.375
  Hydrophobic surface: 546.806  Hydrophilic surface: 117.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02543559
OAKWOOD-ZINC02386989