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AURORAFEINCHEMIE-ZINC04085141

 MMsINC code: MMs00468006
Type: Neutral
Formula: C22H21NO5
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)NC(CC(C)C)C(O)=O)C1=O)cccc2
InChI:   InChI=1/C22H21NO5/c1-13(2)10-18(21(25)26)23-20(24)16-8-5-7-14(11-16)17-12-15-6-3-4-9-19(15)28-22(17)27/h3-9,11-13,18H,10H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -6.24988  SlogP: 3.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074261  Sterimol/B1: 2.53606  Sterimol/B2: 3.99672  Sterimol/B3: 5.09074
  Sterimol/B4: 7.42588  Sterimol/L: 19.1177 
 
 Surface and Volume Properties
  Accessible surface: 657.252  Positive charged surface: 368.719  Negative charged surface: 288.533  Volume: 358.875
  Hydrophobic surface: 443.895  Hydrophilic surface: 213.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00468007
AURORAFEINCHEMIE-ZINC04085141