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PUBCHEM-ZINC05488612

 MMsINC code: MMs03284001
Type: Neutral
Formula: C18H15NO3
SMILES:   Oc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C18H15NO3/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(19-17)12-3-5-13(20)6-4-12/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)=81.5772 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: 0.00820939  Sterimol/B1: 2.43279  Sterimol/B2: 2.50729  Sterimol/B3: 5.13522
  Sterimol/B4: 6.61814  Sterimol/L: 15.6845 
 
 Surface and Volume Properties
  Accessible surface: 526.973  Positive charged surface: 292.464  Negative charged surface: 223.325  Volume: 280.75
  Hydrophobic surface: 370.004  Hydrophilic surface: 156.969
 
 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


MMs03284002
PUBCHEM-ZINC05488612