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AURORAFEINCHEMIE-ZINC04046722

 MMsINC code: MMs00464659
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C22H21NO6/c1-3-14-11-19(24)29-18-12-16(9-10-17(14)18)28-13(2)21(25)23-20(22(26)27)15-7-5-4-6-8-15/h4-13,20H,3H2,1-2H3,(H,23,25)(H,26,27)/t13-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.93052  SlogP: 3.2039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471089  Sterimol/B1: 3.1391  Sterimol/B2: 3.67157  Sterimol/B3: 5.3271
  Sterimol/B4: 6.10989  Sterimol/L: 19.6492 
 
 Surface and Volume Properties
  Accessible surface: 666.244  Positive charged surface: 367.715  Negative charged surface: 298.529  Volume: 365.5
  Hydrophobic surface: 443.018  Hydrophilic surface: 223.226
 
 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


MMs00464660
AURORAFEINCHEMIE-ZINC04046722