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AURORAFEINCHEMIE-ZINC02094338

 MMsINC code: MMs00449579
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C22H21NO6/c1-12-13(2)22(27)29-18-11-16(9-10-17(12)18)28-14(3)20(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-11,14,19H,1-3H3,(H,23,24)(H,25,26)/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.43225  SlogP: 3.2039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444183  Sterimol/B1: 3.52132  Sterimol/B2: 4.20284  Sterimol/B3: 4.55061
  Sterimol/B4: 6.16431  Sterimol/L: 19.5588 
 
 Surface and Volume Properties
  Accessible surface: 666.276  Positive charged surface: 369.445  Negative charged surface: 296.83  Volume: 364.5
  Hydrophobic surface: 468.863  Hydrophilic surface: 197.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00449580
AURORAFEINCHEMIE-ZINC02094338