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PUBCHEM-ZINC01998526

 MMsINC code: MMs02840943
Type: Neutral
Formula: C17H15NO3
SMILES:   o1c2c(nc1-c1ccc(cc1)C)cc(cc2)C(C(O)=O)C
InChI:   InChI=1/C17H15NO3/c1-10-3-5-12(6-4-10)16-18-14-9-13(11(2)17(19)20)7-8-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -5.40711  SlogP: 3.99132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309057  Sterimol/B1: 3.463  Sterimol/B2: 3.60849  Sterimol/B3: 3.78453
  Sterimol/B4: 4.74906  Sterimol/L: 17.3657 
 
 Surface and Volume Properties
  Accessible surface: 533.411  Positive charged surface: 312.667  Negative charged surface: 220.743  Volume: 271.125
  Hydrophobic surface: 387.115  Hydrophilic surface: 146.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02840944
PUBCHEM-ZINC01998526