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PUBCHEM-ZINC02386592

 MMsINC code: MMs02886522
Type: Neutral
Formula: C14H18N2O6
SMILES:   O(C(=O)C(NC(OC(C)(C)C)=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=75.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.306 g/mol  logS: -4.0795  SlogP: 2.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593874  Sterimol/B1: 1.969  Sterimol/B2: 3.27664  Sterimol/B3: 4.11451
  Sterimol/B4: 6.39009  Sterimol/L: 17.7002 
 
 Surface and Volume Properties
  Accessible surface: 565.018  Positive charged surface: 311.816  Negative charged surface: 253.201  Volume: 281.125
  Hydrophobic surface: 338.119  Hydrophilic surface: 226.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.