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ACROSORGANICS-ZINC02379450

 MMsINC code: MMs00013402
Type: Neutral
Formula: C23H18FNO4
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)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.398 g/mol  logS: -6.15136  SlogP: 4.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431229  Sterimol/B1: 3.26534  Sterimol/B2: 3.895  Sterimol/B3: 3.96503
  Sterimol/B4: 7.60556  Sterimol/L: 18.0659 
 
 Surface and Volume Properties
  Accessible surface: 656.9  Positive charged surface: 339.309  Negative charged surface: 307.858  Volume: 358
  Hydrophobic surface: 532.197  Hydrophilic surface: 124.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00013403
ACROSORGANICS-ZINC02379450