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PUBCHEM-ZINC02935924

 MMsINC code: MMs02962456
Type: Neutral
Formula: C27H18N2O4
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3ccccc3-c3ccccc3C(O)=O)cc1)cccc2
InChI:   InChI=1/C27H18N2O4/c30-25(21-9-3-1-7-19(21)20-8-2-4-10-22(20)27(31)32)28-18-15-13-17(14-16-18)26-29-23-11-5-6-12-24(23)33-26/h1-16H,(H,28,30)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.451 g/mol  logS: -9.06632  SlogP: 6.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506121  Sterimol/B1: 3.48466  Sterimol/B2: 4.51731  Sterimol/B3: 4.63313
  Sterimol/B4: 8.19601  Sterimol/L: 20.0371 
 
 Surface and Volume Properties
  Accessible surface: 689.779  Positive charged surface: 387.934  Negative charged surface: 300.211  Volume: 402.625
  Hydrophobic surface: 568.752  Hydrophilic surface: 121.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02962457
PUBCHEM-ZINC02935924