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AURORAFEINCHEMIE-ZINC04084574

 MMsINC code: MMs00467835
Type: Neutral
Formula: C22H21NO5
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)NC(C(CC)C)C(O)=O)C1=O)cccc2
InChI:   InChI=1/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26)/t13-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -5.93643  SlogP: 3.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613522  Sterimol/B1: 2.46228  Sterimol/B2: 2.52085  Sterimol/B3: 5.77117
  Sterimol/B4: 7.53239  Sterimol/L: 19.0511 
 
 Surface and Volume Properties
  Accessible surface: 652.051  Positive charged surface: 362.438  Negative charged surface: 289.613  Volume: 360.75
  Hydrophobic surface: 446.709  Hydrophilic surface: 205.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467836
AURORAFEINCHEMIE-ZINC04084574