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PUBCHEM-ZINC04648867

 MMsINC code: MMs03145732
Type: Neutral
Formula: C25H18N2O4
SMILES:   OC(=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)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -4.98963  SlogP: 4.54904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344122  Sterimol/B1: 2.24843  Sterimol/B2: 5.50852  Sterimol/B3: 5.66676
  Sterimol/B4: 7.60738  Sterimol/L: 14.0974 
 
 Surface and Volume Properties
  Accessible surface: 618.585  Positive charged surface: 348.039  Negative charged surface: 260.183  Volume: 365.875
  Hydrophobic surface: 439.95  Hydrophilic surface: 178.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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: 0
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Ions/Tautomers related molecules


MMs03145733
PUBCHEM-ZINC04648867