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AURORAFEINCHEMIE-ZINC02101598

 MMsINC code: MMs00449916
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CC(=O)NC(Cc2ccccc2)C(O)=O)C1=O
InChI:   InChI=1/C21H19NO6/c1-12-15-8-7-14(23)10-18(15)28-21(27)16(12)11-19(24)22-17(20(25)26)9-13-5-3-2-4-6-13/h2-8,10,17,23H,9,11H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -4.62874  SlogP: 2.28687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788219  Sterimol/B1: 2.53582  Sterimol/B2: 4.01703  Sterimol/B3: 4.9006
  Sterimol/B4: 7.19079  Sterimol/L: 16.7591 
 
 Surface and Volume Properties
  Accessible surface: 621.305  Positive charged surface: 351.117  Negative charged surface: 270.188  Volume: 349.375
  Hydrophobic surface: 410.661  Hydrophilic surface: 210.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00449917
AURORAFEINCHEMIE-ZINC02101598