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NCID-ZINC05161314

 MMsINC code: MMs02445582
Type: Neutral
Formula: C24H24N2O8
SMILES:   O1C(COC(=O)COc2ccc(Oc3ccccc3)cc2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C24H24N2O8/c1-15-12-26(24(30)25-23(15)29)21-11-19(27)20(34-21)13-32-22(28)14-31-16-7-9-18(10-8-16)33-17-5-3-2-4-6-17/h2-10,12,19-21,27H,11,13-14H2,1H3,(H,25,29,30)/t19-,20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=98.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.462 g/mol  logS: -4.53105  SlogP: 2.3324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243814  Sterimol/B1: 2.51174  Sterimol/B2: 2.957  Sterimol/B3: 4.67376
  Sterimol/B4: 9.07334  Sterimol/L: 22.7232 
 
 Surface and Volume Properties
  Accessible surface: 773.105  Positive charged surface: 475.065  Negative charged surface: 298.04  Volume: 418.5
  Hydrophobic surface: 557.091  Hydrophilic surface: 216.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.