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IFLAB-ZINC04071606

 MMsINC code: MMs02012550
Type: Neutral
Formula: C14H18N2O6
SMILES:   O(CC(=O)NC(CC(C)C)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6/c1-9(2)7-12(14(18)19)15-13(17)8-22-11-5-3-10(4-6-11)16(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.306 g/mol  logS: -3.95332  SlogP: 1.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663819  Sterimol/B1: 2.01452  Sterimol/B2: 3.679  Sterimol/B3: 4.906
  Sterimol/B4: 6.26469  Sterimol/L: 17.2181 
 
 Surface and Volume Properties
  Accessible surface: 562.243  Positive charged surface: 303.561  Negative charged surface: 258.682  Volume: 280.375
  Hydrophobic surface: 308.517  Hydrophilic surface: 253.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02012551
IFLAB-ZINC04071606