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AURORAFEINCHEMIE-ZINC02151580

 MMsINC code: MMs00451686
Type: Neutral
Formula: C23H21NO6
SMILES:   O1c2cc(OCC(=O)NC(Cc3ccccc3)C(O)=O)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C23H21NO6/c25-21(24-19(22(26)27)11-14-5-2-1-3-6-14)13-29-15-9-10-17-16-7-4-8-18(16)23(28)30-20(17)12-15/h1-3,5-6,9-10,12,19H,4,7-8,11,13H2,(H,24,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -5.57969  SlogP: 2.73397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571497  Sterimol/B1: 2.47196  Sterimol/B2: 3.56294  Sterimol/B3: 4.5872
  Sterimol/B4: 9.08196  Sterimol/L: 18.3379 
 
 Surface and Volume Properties
  Accessible surface: 680.648  Positive charged surface: 401.71  Negative charged surface: 278.938  Volume: 377.625
  Hydrophobic surface: 490.579  Hydrophilic surface: 190.069
 
 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


MMs00451687
AURORAFEINCHEMIE-ZINC02151580