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PUBCHEM-ZINC04648867

 MMsINC code: MMs03145733
Type: Ionized
Formula: C25H16N2O4-2
SMILES:   O=C([O-])c1c2CC3CC(Cc4c3nc3c(cccc3)c4C(=O)[O-])c2nc2c1cccc2
InChI:   InChI=1/C25H18N2O4/c28-24(29)20-14-5-1-3-7-18(14)26-22-13-9-12(10-16(20)22)23-17(11-13)21(25(30)31)15-6-2-4-8-19(15)27-23/h1-8,12-13H,9-11H2,(H,28,29)(H,30,31)/p-2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.413 g/mol  logS: -5.51053  SlogP: 1.87964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169853  Sterimol/B1: 2.097  Sterimol/B2: 5.33214  Sterimol/B3: 5.49984
  Sterimol/B4: 6.6781  Sterimol/L: 16.3361 
 
 Surface and Volume Properties
  Accessible surface: 613.783  Positive charged surface: 298.126  Negative charged surface: 306.134  Volume: 366.25
  Hydrophobic surface: 444.457  Hydrophilic surface: 169.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03145732
PUBCHEM-ZINC04648867