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AURORAFEINCHEMIE-ZINC04000386

 MMsINC code: MMs00460620
Type: Neutral
Formula: C19H26N2O6
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C19H26N2O6/c1-7-10(2)14(19(23)24)20-18(22)12-8-11-9-13(25-4)16(26-5)17(27-6)15(11)21(12)3/h8-10,14H,7H2,1-6H3,(H,20,22)(H,23,24)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.425 g/mol  logS: -3.26079  SlogP: 2.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772112  Sterimol/B1: 2.47639  Sterimol/B2: 4.21934  Sterimol/B3: 5.84138
  Sterimol/B4: 7.12352  Sterimol/L: 17.1265 
 
 Surface and Volume Properties
  Accessible surface: 648.2  Positive charged surface: 487.493  Negative charged surface: 155.126  Volume: 362.5
  Hydrophobic surface: 483.695  Hydrophilic surface: 164.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00460621
AURORAFEINCHEMIE-ZINC04000386