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AURORAFEINCHEMIE-ZINC02093445

 MMsINC code: MMs00449535
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)c3ccccc3)c2)C(=CC1=O)CCC
InChI:   InChI=1/C22H21NO6/c1-2-6-15-11-20(25)29-18-12-16(9-10-17(15)18)28-13-19(24)23-21(22(26)27)14-7-4-3-5-8-14/h3-5,7-12,21H,2,6,13H2,1H3,(H,23,24)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -6.11853  SlogP: 3.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377382  Sterimol/B1: 2.08643  Sterimol/B2: 3.6498  Sterimol/B3: 4.24388
  Sterimol/B4: 8.42719  Sterimol/L: 18.9833 
 
 Surface and Volume Properties
  Accessible surface: 682.681  Positive charged surface: 393.04  Negative charged surface: 289.642  Volume: 365.375
  Hydrophobic surface: 464.234  Hydrophilic surface: 218.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00449536
AURORAFEINCHEMIE-ZINC02093445