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IBS-ZINC02101584

 MMsINC code: MMs01785147
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C21H19NO6/c1-11-14-8-9-16(23)12(2)19(14)28-21(27)15(11)10-17(24)22-18(20(25)26)13-6-4-3-5-7-13/h3-9,18,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -4.72774  SlogP: 2.82082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633841  Sterimol/B1: 2.1488  Sterimol/B2: 2.92685  Sterimol/B3: 5.10888
  Sterimol/B4: 6.89264  Sterimol/L: 18.944 
 
 Surface and Volume Properties
  Accessible surface: 625.289  Positive charged surface: 364.636  Negative charged surface: 260.652  Volume: 348.5
  Hydrophobic surface: 429.996  Hydrophilic surface: 195.293
 
 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


MMs01785148
IBS-ZINC02101584