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PUBCHEM-ZINC01457153

 MMsINC code: MMs02808010
Type: Neutral
Formula: C18H15NO3
SMILES:   Oc1ccccc1-c1nc2c(cc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C18H15NO3/c1-10-7-8-14-13(9-10)16(18(21)22)11(2)17(19-14)12-5-3-4-6-15(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)=90.1405 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: 0.0644662  Sterimol/B1: 3.05617  Sterimol/B2: 3.86941  Sterimol/B3: 4.00961
  Sterimol/B4: 6.09337  Sterimol/L: 15.1225 
 
 Surface and Volume Properties
  Accessible surface: 520.058  Positive charged surface: 286.061  Negative charged surface: 226.38  Volume: 279.5
  Hydrophobic surface: 381.615  Hydrophilic surface: 138.443
 
 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


MMs02808011
PUBCHEM-ZINC01457153