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CHEMDIV-ZINC04821741

 MMsINC code: MMs00958259
Type: Ionized
Formula: C25H21N2O4-
SMILES:   O(c1ccc(NC(=O)Cc2c3cc(ccc3n(C)c2C(=O)[O-])C)cc1)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-16-8-13-22-20(14-16)21(24(25(29)30)27(22)2)15-23(28)26-17-9-11-19(12-10-17)31-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,26,28)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.453 g/mol  logS: -6.23965  SlogP: 4.18289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655574  Sterimol/B1: 2.04394  Sterimol/B2: 4.17711  Sterimol/B3: 4.18149
  Sterimol/B4: 9.82292  Sterimol/L: 18.3969 
 
 Surface and Volume Properties
  Accessible surface: 694.253  Positive charged surface: 398.449  Negative charged surface: 291.214  Volume: 398.25
  Hydrophobic surface: 605.355  Hydrophilic surface: 88.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00958258
CHEMDIV-ZINC04821741