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ASINEX-ZINC04263652

 MMsINC code: MMs00322118
Type: Neutral
Formula: C20H26N2O7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCC(=O)Nc1ccccc1)(C)C
InChI:   InChI=1/C20H26N2O7/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-10-12(23)22-11-8-6-5-7-9-11/h5-9,13-16,18H,10H2,1-4H3,(H,21,24)(H,22,23)/t13-,14-,15-,16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=162.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.435 g/mol  logS: -4.22075  SlogP: 1.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630957  Sterimol/B1: 2.23392  Sterimol/B2: 3.04785  Sterimol/B3: 5.35189
  Sterimol/B4: 7.5111  Sterimol/L: 19.4973 
 
 Surface and Volume Properties
  Accessible surface: 683.229  Positive charged surface: 439.083  Negative charged surface: 244.146  Volume: 368.375
  Hydrophobic surface: 464.738  Hydrophilic surface: 218.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.