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PUBCHEM-ZINC00636700

 MMsINC code: MMs02717212
Type: Neutral
Formula: C24H19NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1=Cc1cc(n(c1C)-c1ccc(cc1C)C(O)=O)C
InChI:   InChI=1/C24H19NO4/c1-13-10-16(24(28)29)8-9-21(13)25-14(2)11-17(15(25)3)12-20-22(26)18-6-4-5-7-19(18)23(20)27/h4-12H,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -5.34459  SlogP: 4.56336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077583  Sterimol/B1: 2.43518  Sterimol/B2: 3.22105  Sterimol/B3: 5.64391
  Sterimol/B4: 5.69661  Sterimol/L: 19.5999 
 
 Surface and Volume Properties
  Accessible surface: 638.587  Positive charged surface: 360.528  Negative charged surface: 278.059  Volume: 368.5
  Hydrophobic surface: 473.013  Hydrophilic surface: 165.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02717213
PUBCHEM-ZINC00636700