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IBS-ZINC02091790

 MMsINC code: MMs01782442
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(=O)CCCNC(OCc3ccccc3)=O)c2)C(=CC1=O)CC
InChI:   InChI=1/C23H23NO6/c1-2-17-13-22(26)30-20-14-18(10-11-19(17)20)29-21(25)9-6-12-24-23(27)28-15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,2,6,9,12,15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -6.06376  SlogP: 4.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325448  Sterimol/B1: 3.48034  Sterimol/B2: 3.88536  Sterimol/B3: 4.70556
  Sterimol/B4: 5.7101  Sterimol/L: 23.5354 
 
 Surface and Volume Properties
  Accessible surface: 737.633  Positive charged surface: 450.797  Negative charged surface: 286.836  Volume: 384.375
  Hydrophobic surface: 545.089  Hydrophilic surface: 192.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.