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ACROSORGANICS-ZINC02379424

 MMsINC code: MMs00013378
Type: Ionized
Formula: C23H17FNO4-
SMILES:   Fc1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C23H18FNO4/c24-15-11-9-14(10-12-15)21(22(26)27)25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,25,28)(H,26,27)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.39 g/mol  logS: -6.41181  SlogP: 3.2509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490188  Sterimol/B1: 3.24815  Sterimol/B2: 3.55778  Sterimol/B3: 4.12975
  Sterimol/B4: 8.59835  Sterimol/L: 16.6025 
 
 Surface and Volume Properties
  Accessible surface: 646.03  Positive charged surface: 317.487  Negative charged surface: 318.534  Volume: 358.125
  Hydrophobic surface: 523.437  Hydrophilic surface: 122.593
 
 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:


MMs00013377
ACROSORGANICS-ZINC02379424