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PUBCHEM-ZINC02522553

 MMsINC code: MMs02893328
Type: Neutral
Formula: C14H18N2O6
SMILES:   O(C(=O)CCNC(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6/c1-14(2,3)22-13(18)15-9-8-12(17)21-11-6-4-10(5-7-11)16(19)20/h4-7H,8-9H2,1-3H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.306 g/mol  logS: -3.63421  SlogP: 2.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422012  Sterimol/B1: 1.98428  Sterimol/B2: 3.57612  Sterimol/B3: 3.88639
  Sterimol/B4: 5.24705  Sterimol/L: 19.3341 
 
 Surface and Volume Properties
  Accessible surface: 574.642  Positive charged surface: 325.861  Negative charged surface: 248.781  Volume: 281.375
  Hydrophobic surface: 358.241  Hydrophilic surface: 216.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.