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PUBCHEM-ZINC01663199

 MMsINC code: MMs02818371
Type: Neutral
Formula: C25H19NO3
SMILES:   Oc1ccc2n(c3c(c2c1C(OC)=O)cc1c(c3)cccc1)Cc1ccccc1
InChI:   InChI=1/C25H19NO3/c1-29-25(28)24-22(27)12-11-20-23(24)19-13-17-9-5-6-10-18(17)14-21(19)26(20)15-16-7-3-2-4-8-16/h2-14,27H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.431 g/mol  logS: -7.08103  SlogP: 5.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135863  Sterimol/B1: 2.79972  Sterimol/B2: 4.45267  Sterimol/B3: 5.21814
  Sterimol/B4: 9.75767  Sterimol/L: 13.7529 
 
 Surface and Volume Properties
  Accessible surface: 620.698  Positive charged surface: 345.604  Negative charged surface: 254.864  Volume: 369.625
  Hydrophobic surface: 532.489  Hydrophilic surface: 88.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.