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AURORAFEINCHEMIE-ZINC05451104

 MMsINC code: MMs00475471
Type: Neutral
Formula: C21H21N3O6
SMILES:   O1N=C(CC1(CC(O)=O)C(=O)NCc1ccccc1)c1ccccc1OCC(=O)N
InChI:   InChI=1/C21H21N3O6/c22-18(25)13-29-17-9-5-4-8-15(17)16-10-21(30-24-16,11-19(26)27)20(28)23-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,22,25)(H,23,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -4.09527  SlogP: 1.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154593  Sterimol/B1: 4.16002  Sterimol/B2: 4.20447  Sterimol/B3: 5.29081
  Sterimol/B4: 8.63976  Sterimol/L: 16.8138 
 
 Surface and Volume Properties
  Accessible surface: 700.553  Positive charged surface: 420.313  Negative charged surface: 280.24  Volume: 374
  Hydrophobic surface: 447.648  Hydrophilic surface: 252.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00475472
AURORAFEINCHEMIE-ZINC05451104