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IFLAB-ZINC04162479

 MMsINC code: MMs02023072
Type: Neutral
Formula: C16H18N2O6
SMILES:   O=C1NC(C(C(OCCOC)=O)=C(N1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H18N2O6/c1-9-12(15(21)24-8-7-23-2)13(18-16(22)17-9)10-3-5-11(6-4-10)14(19)20/h3-6,13H,7-8H2,1-2H3,(H,19,20)(H2,17,18,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -2.6296  SlogP: 1.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193636  Sterimol/B1: 2.26354  Sterimol/B2: 3.29417  Sterimol/B3: 5.28538
  Sterimol/B4: 8.21562  Sterimol/L: 12.6516 
 
 Surface and Volume Properties
  Accessible surface: 547.562  Positive charged surface: 369.269  Negative charged surface: 178.294  Volume: 298.25
  Hydrophobic surface: 325.545  Hydrophilic surface: 222.017
 
 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


MMs02023073
IFLAB-ZINC04162479