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PUBCHEM-ZINC06199269

 MMsINC code: MMs03606869
Type: Neutral
Formula: C14H15N2O3+
SMILES:   OC(=O)C([n+]1cc[nH]c1)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O3/c1-10-2-4-11(5-3-10)13(17)8-12(14(18)19)16-7-6-15-9-16/h2-7,9,12H,8H2,1H3,(H,18,19)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -2.30965  SlogP: 1.60482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568712  Sterimol/B1: 2.91751  Sterimol/B2: 3.19371  Sterimol/B3: 3.77167
  Sterimol/B4: 5.39449  Sterimol/L: 15.1964 
 
 Surface and Volume Properties
  Accessible surface: 491.007  Positive charged surface: 338.05  Negative charged surface: 152.957  Volume: 247.375
  Hydrophobic surface: 298.581  Hydrophilic surface: 192.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.