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AURORAFEINCHEMIE-ZINC02146213

 MMsINC code: MMs00451523
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C23H23NO6/c1-13-14(2)23(28)30-21-15(3)19(10-9-17(13)21)29-12-20(25)24-18(22(26)27)11-16-7-5-4-6-8-16/h4-10,18H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.32698  SlogP: 2.89829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746664  Sterimol/B1: 2.47441  Sterimol/B2: 3.84536  Sterimol/B3: 5.89629
  Sterimol/B4: 7.13226  Sterimol/L: 18.3078 
 
 Surface and Volume Properties
  Accessible surface: 693.568  Positive charged surface: 407.511  Negative charged surface: 286.057  Volume: 385.5
  Hydrophobic surface: 517.687  Hydrophilic surface: 175.881
 
 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


MMs00451524
AURORAFEINCHEMIE-ZINC02146213