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PUBCHEM-ZINC02003041

 MMsINC code: MMs02844713
Type: Neutral
Formula: C17H15NO3
SMILES:   o1c2c(nc1-c1ccccc1C)cc(cc2)C(C(O)=O)C
InChI:   InChI=1/C17H15NO3/c1-10-5-3-4-6-13(10)16-18-14-9-12(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)=66.5744 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: 0.0469726  Sterimol/B1: 2.12941  Sterimol/B2: 2.98792  Sterimol/B3: 3.70045
  Sterimol/B4: 6.39773  Sterimol/L: 16.4058 
 
 Surface and Volume Properties
  Accessible surface: 521.206  Positive charged surface: 306.439  Negative charged surface: 214.767  Volume: 268.375
  Hydrophobic surface: 384.34  Hydrophilic surface: 136.866
 
 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


MMs02844714
PUBCHEM-ZINC02003041