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IFLAB-ZINC04482956

 MMsINC code: MMs02053639
Type: Ionized
Formula: C20H18NO3-
SMILES:   O1c2c(cc(cc2C)C)/C(=N\CC(=O)[O-])/C=C1c1ccc(cc1)C
InChI:   InChI=1/C20H19NO3/c1-12-4-6-15(7-5-12)18-10-17(21-11-19(22)23)16-9-13(2)8-14(3)20(16)24-18/h4-10H,11H2,1-3H3,(H,22,23)/p-1/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.368 g/mol  logS: -6.00786  SlogP: 2.58436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352469  Sterimol/B1: 2.88569  Sterimol/B2: 3.0107  Sterimol/B3: 5.05271
  Sterimol/B4: 7.71779  Sterimol/L: 16.1398 
 
 Surface and Volume Properties
  Accessible surface: 585.678  Positive charged surface: 335.031  Negative charged surface: 250.647  Volume: 315.875
  Hydrophobic surface: 492.259  Hydrophilic surface: 93.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02053638
IFLAB-ZINC04482956