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PUBCHEM-ZINC03748236

 MMsINC code: MMs03068743
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(Cc1ccccc1)c1c(cc(cc1C)-c1n[nH]c(c1)C(O)=O)C
InChI:   InChI=1/C19H18N2O3/c1-12-8-15(16-10-17(19(22)23)21-20-16)9-13(2)18(12)24-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=63.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.47764  SlogP: 4.23714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120523  Sterimol/B1: 2.28966  Sterimol/B2: 2.57852  Sterimol/B3: 3.16083
  Sterimol/B4: 7.2154  Sterimol/L: 19.7571 
 
 Surface and Volume Properties
  Accessible surface: 579.539  Positive charged surface: 325.186  Negative charged surface: 254.353  Volume: 312.625
  Hydrophobic surface: 402.873  Hydrophilic surface: 176.666
 
 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


MMs03068744
PUBCHEM-ZINC03748236