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PUBCHEM-ZINC03748363

 MMsINC code: MMs03068854
Type: Ionized
Formula: C13H13N2O5-
SMILES:   O(C)c1c(ccc(OC)c1OC)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C13H14N2O5/c1-18-10-5-4-7(11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -2.75001  SlogP: 0.466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805474  Sterimol/B1: 2.24356  Sterimol/B2: 3.30193  Sterimol/B3: 3.34557
  Sterimol/B4: 6.93866  Sterimol/L: 15.0044 
 
 Surface and Volume Properties
  Accessible surface: 495.362  Positive charged surface: 347.175  Negative charged surface: 148.187  Volume: 246.25
  Hydrophobic surface: 327.039  Hydrophilic surface: 168.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03068853
PUBCHEM-ZINC03748363