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PUBCHEM-ZINC00443782

 MMsINC code: MMs02684453
Type: Neutral
Formula: C14H16N2O5
SMILES:   O1CCOC1(CC(=O)N\N=C\c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C14H16N2O5/c1-14(20-6-7-21-14)8-12(17)16-15-9-10-2-4-11(5-3-10)13(18)19/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.291 g/mol  logS: -2.43886  SlogP: 0.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153694  Sterimol/B1: 2.94249  Sterimol/B2: 2.94992  Sterimol/B3: 3.40129
  Sterimol/B4: 5.05513  Sterimol/L: 17.4268 
 
 Surface and Volume Properties
  Accessible surface: 541.95  Positive charged surface: 366.463  Negative charged surface: 175.487  Volume: 267.125
  Hydrophobic surface: 341.478  Hydrophilic surface: 200.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02684454
PUBCHEM-ZINC00443782