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PUBCHEM-ZINC03748225

 MMsINC code: MMs03068733
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(Cc1ccccc1)c1cc(C)c(cc1C)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C19H18N2O3/c1-12-9-18(24-11-14-6-4-3-5-7-14)13(2)8-15(12)16-10-17(19(22)23)21-20-16/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=78.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.79109  SlogP: 4.23714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330332  Sterimol/B1: 2.17481  Sterimol/B2: 3.60485  Sterimol/B3: 3.63353
  Sterimol/B4: 7.48236  Sterimol/L: 19.8172 
 
 Surface and Volume Properties
  Accessible surface: 589.28  Positive charged surface: 347.2  Negative charged surface: 242.079  Volume: 314
  Hydrophobic surface: 432.174  Hydrophilic surface: 157.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068734
PUBCHEM-ZINC03748225