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ASINEX-ZINC04976812

 MMsINC code: MMs00420442
Type: Ionized
Formula: C20H20FN2O5-
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1occc1)\C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C20H21FN2O5/c1-12(2)10-16(20(26)27)23-18(24)15(11-13-5-7-14(21)8-6-13)22-19(25)17-4-3-9-28-17/h3-9,11-12,16H,10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/p-1/b15-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.387 g/mol  logS: -5.90511  SlogP: 1.4704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143757  Sterimol/B1: 2.39054  Sterimol/B2: 3.07134  Sterimol/B3: 6.35727
  Sterimol/B4: 9.20995  Sterimol/L: 16.3349 
 
 Surface and Volume Properties
  Accessible surface: 629.568  Positive charged surface: 334.443  Negative charged surface: 295.125  Volume: 357.625
  Hydrophobic surface: 473.917  Hydrophilic surface: 155.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00420441
ASINEX-ZINC04976812