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NCID-ZINC05104686

 MMsINC code: MMs02441017
Type: Neutral
Formula: C13H13NO6
SMILES:   O(C(=O)/C(/Nc1ccccc1C(O)=O)=C/C(OC)=O)C
InChI:   InChI=1/C13H13NO6/c1-19-11(15)7-10(13(18)20-2)14-9-6-4-3-5-8(9)12(16)17/h3-7,14H,1-2H3,(H,16,17)/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.248 g/mol  logS: -2.53845  SlogP: 1.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230379  Sterimol/B1: 1.969  Sterimol/B2: 3.50606  Sterimol/B3: 4.69351
  Sterimol/B4: 9.77056  Sterimol/L: 11.508 
 
 Surface and Volume Properties
  Accessible surface: 504.98  Positive charged surface: 346.341  Negative charged surface: 158.639  Volume: 248
  Hydrophobic surface: 349.639  Hydrophilic surface: 155.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02441018
NCID-ZINC05104686