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PUBCHEM-ZINC00673475

 MMsINC code: MMs02725008
Type: Neutral
Formula: C25H20N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2ccc(cc2)C(O)=O)c1C
InChI:   InChI=1/C25H20N2O4/c1-15-22(24(28)26-18-11-7-17(8-12-18)25(29)30)20-5-3-4-6-21(20)27-23(15)16-9-13-19(31-2)14-10-16/h3-14H,1-2H3,(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.51884  SlogP: 5.16932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321181  Sterimol/B1: 2.97464  Sterimol/B2: 3.2591  Sterimol/B3: 3.73088
  Sterimol/B4: 8.9616  Sterimol/L: 20.4898 
 
 Surface and Volume Properties
  Accessible surface: 686.527  Positive charged surface: 398.279  Negative charged surface: 281.069  Volume: 387.625
  Hydrophobic surface: 531.544  Hydrophilic surface: 154.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02725009
PUBCHEM-ZINC00673475