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AURORAFEINCHEMIE-ZINC02152528

 MMsINC code: MMs00451731
Type: Neutral
Formula: C22H21NO7
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NC(Cc2ccc(O)cc2)C(O)=O)C1=O
InChI:   InChI=1/C22H21NO7/c1-12-16-8-7-15(29-2)10-19(16)30-22(28)17(12)11-20(25)23-18(21(26)27)9-13-3-5-14(24)6-4-13/h3-8,10,18,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.67912  SlogP: 2.29547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648109  Sterimol/B1: 2.52161  Sterimol/B2: 4.2352  Sterimol/B3: 5.25427
  Sterimol/B4: 7.44618  Sterimol/L: 18.8026 
 
 Surface and Volume Properties
  Accessible surface: 666.214  Positive charged surface: 409.695  Negative charged surface: 256.518  Volume: 374.875
  Hydrophobic surface: 444.161  Hydrophilic surface: 222.053
 
 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


MMs00451732
AURORAFEINCHEMIE-ZINC02152528