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ENAMINE-ZINC05043663

 MMsINC code: MMs01578341
Type: Neutral
Formula: C20H20N2O4
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)CCC(O)=O
InChI:   InChI=1/C20H20N2O4/c1-13-6-8-14(9-7-13)16-12-17(15-4-2-3-5-18(15)23)22(21-16)19(24)10-11-20(25)26/h2-9,17,23H,10-12H2,1H3,(H,25,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.63337  SlogP: 3.33862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931123  Sterimol/B1: 4.01658  Sterimol/B2: 4.21613  Sterimol/B3: 6.62161
  Sterimol/B4: 7.30379  Sterimol/L: 15.146 
 
 Surface and Volume Properties
  Accessible surface: 631.419  Positive charged surface: 380.891  Negative charged surface: 250.528  Volume: 339.125
  Hydrophobic surface: 455.667  Hydrophilic surface: 175.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01578342
ENAMINE-ZINC05043663