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OTAVA-ZINC05223656

 MMsINC code: MMs02589541
Type: Neutral
Formula: C23H20N2O8
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C23H20N2O8/c26-17-11-12-25(23(30)24-17)20-18(27)19(33-22(29)15-9-5-2-6-10-15)16(32-20)13-31-21(28)14-7-3-1-4-8-14/h1-12,16,18-20,27H,13H2,(H,24,26,30)/t16-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=111.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.419 g/mol  logS: -4.62887  SlogP: 1.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746987  Sterimol/B1: 3.4661  Sterimol/B2: 4.03563  Sterimol/B3: 4.20502
  Sterimol/B4: 11.7663  Sterimol/L: 17.4298 
 
 Surface and Volume Properties
  Accessible surface: 720.768  Positive charged surface: 389.112  Negative charged surface: 331.656  Volume: 394.25
  Hydrophobic surface: 485.482  Hydrophilic surface: 235.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.