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IBS-ZINC05484145

 MMsINC code: MMs01952674
Type: Neutral
Formula: C19H18N2O8
SMILES:   O(C)c1cc(ccc1O)\C=C\C(=O)NC(C(O)c1cc([N+](=O)[O-])ccc1)C(O)=
O
InChI:   InChI=1/C19H18N2O8/c1-29-15-9-11(5-7-14(15)22)6-8-16(23)20-17(19(25)26)18(24)12-3-2-4-13(10-12)21(27)28/h2-10,17-18,22,24H,1H3,(H,20,23)(H,25,26)/b8-6+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.359 g/mol  logS: -4.07669  SlogP: 1.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548344  Sterimol/B1: 2.39069  Sterimol/B2: 3.50394  Sterimol/B3: 5.32754
  Sterimol/B4: 6.42237  Sterimol/L: 19.3545 
 
 Surface and Volume Properties
  Accessible surface: 660.186  Positive charged surface: 355.389  Negative charged surface: 304.797  Volume: 346.5
  Hydrophobic surface: 379.592  Hydrophilic surface: 280.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01952675
IBS-ZINC05484145