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PUBCHEM-ZINC05394462

 MMsINC code: MMs03256873
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C14H16N2O3/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,19)(H,15,16,17)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=33.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -0.72786  SlogP: 1.99552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12611  Sterimol/B1: 3.16576  Sterimol/B2: 3.82179  Sterimol/B3: 4.22401
  Sterimol/B4: 5.64272  Sterimol/L: 12.953 
 
 Surface and Volume Properties
  Accessible surface: 477.581  Positive charged surface: 330.63  Negative charged surface: 146.951  Volume: 246.375
  Hydrophobic surface: 343.323  Hydrophilic surface: 134.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03256874
PUBCHEM-ZINC05394462