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NCID-ZINC05957056

 MMsINC code: MMs02513689
Type: Neutral
Formula: C28H26N2O6
SMILES:   O=C1c2c(CC1NC(=O)C(NC(OCc1ccccc1)=O)CC(OCc1ccccc1)=O)cccc2
InChI:   InChI=1/C28H26N2O6/c31-25(35-17-19-9-3-1-4-10-19)16-24(30-28(34)36-18-20-11-5-2-6-12-20)27(33)29-23-15-21-13-7-8-14-22(21)26(23)32/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)/t23-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=94.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.524 g/mol  logS: -6.12151  SlogP: 3.87147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0722016  Sterimol/B1: 2.41358  Sterimol/B2: 3.68207  Sterimol/B3: 4.21392
  Sterimol/B4: 13.6173  Sterimol/L: 20.8635 
 
 Surface and Volume Properties
  Accessible surface: 857.05  Positive charged surface: 490.147  Negative charged surface: 366.902  Volume: 461.875
  Hydrophobic surface: 700.624  Hydrophilic surface: 156.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.