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PUBCHEM-ZINC02521451

 MMsINC code: MMs02892810
Type: Neutral
Formula: C18H15NO3
SMILES:   Oc1ccccc1-c1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C18H15NO3/c1-10-7-11(2)17-13(8-10)14(18(21)22)9-15(19-17)12-5-3-4-6-16(12)20/h3-9,20H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -4.61044  SlogP: 3.92244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920793  Sterimol/B1: 2.4409  Sterimol/B2: 2.51029  Sterimol/B3: 5.12694
  Sterimol/B4: 6.62271  Sterimol/L: 15.1194 
 
 Surface and Volume Properties
  Accessible surface: 515.235  Positive charged surface: 292.865  Negative charged surface: 211.468  Volume: 281.25
  Hydrophobic surface: 383.833  Hydrophilic surface: 131.402
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02892811
PUBCHEM-ZINC02521451