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PUBCHEM-ZINC03748252

 MMsINC code: MMs03068763
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1ccc(cc1C(CC)C)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C15H18N2O3/c1-4-9(2)11-7-10(5-6-14(11)20-3)12-8-13(15(18)19)17-16-12/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=46.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -4.09493  SlogP: 3.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946878  Sterimol/B1: 2.3134  Sterimol/B2: 2.99906  Sterimol/B3: 6.10269
  Sterimol/B4: 6.44227  Sterimol/L: 14.9596 
 
 Surface and Volume Properties
  Accessible surface: 523.778  Positive charged surface: 351.88  Negative charged surface: 171.898  Volume: 267.625
  Hydrophobic surface: 312.954  Hydrophilic surface: 210.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068764
PUBCHEM-ZINC03748252