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PUBCHEM-ZINC05247960

 MMsINC code: MMs03227680
Type: Ionized
Formula: C21H19N2O6-
SMILES:   O1CCCOc2c1cc(cc2)-c1c(n[nH]c1C(=O)[O-])-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C21H20N2O6/c1-2-11-8-13(15(25)10-14(11)24)19-18(20(21(26)27)23-22-19)12-4-5-16-17(9-12)29-7-3-6-28-16/h4-5,8-10,24-25H,2-3,6-7H2,1H3,(H,22,23)(H,26,27)/p-1

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Potential Energy
Epot(MMFF94)=60.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.391 g/mol  logS: -5.42841  SlogP: 2.24207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984087  Sterimol/B1: 2.40163  Sterimol/B2: 2.50586  Sterimol/B3: 5.69459
  Sterimol/B4: 10.6488  Sterimol/L: 15.3642 
 
 Surface and Volume Properties
  Accessible surface: 611.481  Positive charged surface: 389.048  Negative charged surface: 222.433  Volume: 355.25
  Hydrophobic surface: 372.656  Hydrophilic surface: 238.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs03227679
PUBCHEM-ZINC05247960