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ENAMINE-ZINC03505261

 MMsINC code: MMs01479310
Type: Neutral
Formula: C18H18N2O7
SMILES:   O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)c1[nH]c(C)c(C(OCC)=O)c1C
InChI:   InChI=1/C18H18N2O7/c1-4-26-18(23)15-10(2)16(19-11(15)3)14(21)9-27-17(22)12-6-5-7-13(8-12)20(24)25/h5-8,19H,4,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.349 g/mol  logS: -4.43503  SlogP: 2.75614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209223  Sterimol/B1: 2.12338  Sterimol/B2: 3.59528  Sterimol/B3: 5.05155
  Sterimol/B4: 6.0524  Sterimol/L: 21.6715 
 
 Surface and Volume Properties
  Accessible surface: 655.622  Positive charged surface: 349.793  Negative charged surface: 305.829  Volume: 333.875
  Hydrophobic surface: 425.641  Hydrophilic surface: 229.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.