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AURORAFEINCHEMIE-ZINC02095810

 MMsINC code: MMs00449662
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2C)C(=CC1=O)CC
InChI:   InChI=1/C23H23NO6/c1-3-16-12-21(26)30-22-14(2)19(10-9-17(16)22)29-13-20(25)24-18(23(27)28)11-15-7-5-4-6-8-15/h4-10,12,18H,3,11,13H2,1-2H3,(H,24,25)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.82525  SlogP: 2.89829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100359  Sterimol/B1: 2.1116  Sterimol/B2: 4.0108  Sterimol/B3: 6.49806
  Sterimol/B4: 6.58599  Sterimol/L: 17.2846 
 
 Surface and Volume Properties
  Accessible surface: 696.637  Positive charged surface: 412.716  Negative charged surface: 283.921  Volume: 383.75
  Hydrophobic surface: 489.942  Hydrophilic surface: 206.695
 
 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


MMs00449663
AURORAFEINCHEMIE-ZINC02095810