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CHEMBRIDGE-ZINC02830418

 MMsINC code: MMs00721838
Type: Ionized
Formula: C27H19N2O4-
SMILES:   O=C(N\C(=C/c1ccccc1)\C(=O)Nc1cc(ccc1)C(=O)[O-])c1c2c(ccc1)cc
cc2
InChI:   InChI=1/C27H20N2O4/c30-25(23-15-7-11-19-10-4-5-14-22(19)23)29-24(16-18-8-2-1-3-9-18)26(31)28-21-13-6-12-20(17-21)27(32)33/h1-17H,(H,28,31)(H,29,30)(H,32,33)/p-1/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.459 g/mol  logS: -7.97444  SlogP: 3.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908542  Sterimol/B1: 2.097  Sterimol/B2: 3.61044  Sterimol/B3: 4.39002
  Sterimol/B4: 11.4188  Sterimol/L: 16.9985 
 
 Surface and Volume Properties
  Accessible surface: 711.261  Positive charged surface: 351.482  Negative charged surface: 348.623  Volume: 413.625
  Hydrophobic surface: 577.075  Hydrophilic surface: 134.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00721837
CHEMBRIDGE-ZINC02830418