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AURORAFEINCHEMIE-ZINC04000219

 MMsINC code: MMs00460486
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(Cc2ccccc2)C(O)=O)c(OC)cc1
InChI:   InChI=1/C21H22N2O5/c1-23-16(12-14-17(27-2)9-10-18(28-3)19(14)23)20(24)22-15(21(25)26)11-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,22,24)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.79381  SlogP: 2.98037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139608  Sterimol/B1: 2.22546  Sterimol/B2: 3.9393  Sterimol/B3: 5.22619
  Sterimol/B4: 8.92419  Sterimol/L: 15.0188 
 
 Surface and Volume Properties
  Accessible surface: 648.61  Positive charged surface: 446.77  Negative charged surface: 196.958  Volume: 361.375
  Hydrophobic surface: 522.783  Hydrophilic surface: 125.827
 
 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


MMs00460487
AURORAFEINCHEMIE-ZINC04000219