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IBS-ZINC02105009

 MMsINC code: MMs01786025
Type: Neutral
Formula: C23H19NO6
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C23H19NO6/c1-12-11-29-18-10-19-16(8-15(12)18)13(2)17(23(28)30-19)9-20(25)24-21(22(26)27)14-6-4-3-5-7-14/h3-8,10-11,21H,9H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -6.53502  SlogP: 3.86142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547754  Sterimol/B1: 2.54137  Sterimol/B2: 3.75502  Sterimol/B3: 3.81343
  Sterimol/B4: 7.04387  Sterimol/L: 20.242 
 
 Surface and Volume Properties
  Accessible surface: 657.7  Positive charged surface: 355.278  Negative charged surface: 296.616  Volume: 366.25
  Hydrophobic surface: 487.951  Hydrophilic surface: 169.749
 
 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


MMs01786026
IBS-ZINC02105009