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PUBCHEM-ZINC02584240

 MMsINC code: MMs02904560
Type: Neutral
Formula: C17H11NO8
SMILES:   O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)cc(O)c4)c2OC1)C(O)=O
InChI:   InChI=1/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.274 g/mol  logS: -5.5438  SlogP: 3.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243863  Sterimol/B1: 2.63577  Sterimol/B2: 3.02245  Sterimol/B3: 4.05367
  Sterimol/B4: 7.82261  Sterimol/L: 13.0506 
 
 Surface and Volume Properties
  Accessible surface: 530.945  Positive charged surface: 310.483  Negative charged surface: 195.756  Volume: 283
  Hydrophobic surface: 300.626  Hydrophilic surface: 230.319
 
 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


MMs02904561
PUBCHEM-ZINC02584240