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SIAL-ZINC04577300

 MMsINC code: MMs03924054
Type: Neutral
Formula: C33H62N4O11
SMILES:   O1CCN(CCOCCOCCN(CCOCC1)CC(=O)NC(OC(C)C)C(OC(C)C)=O)CC(=O)NC(
CC(C)C)C(OC(C)C)=O
InChI:   InChI=1/C33H62N4O11/c1-24(2)21-28(32(40)47-26(5)6)34-29(38)22-36-9-13-42-17-19-44-15-11-37(12-16-45-20-18-43-14-10-36)23-30(39)35-31(46-25(3)4)33(41)48-27(7)8/h24-28,31H,9-23H2,1-8H3,(H,34,38)(H,35,39)/t28-,31-/m0/s1

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Potential Energy
Epot(MMFF94)=250.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 690.876 g/mol  logS: -4.81325  SlogP: 0.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299326  Sterimol/B1: 2.31423  Sterimol/B2: 5.46743  Sterimol/B3: 6.30817
  Sterimol/B4: 6.72937  Sterimol/L: 29.9334 
 
 Surface and Volume Properties
  Accessible surface: 1156.18  Positive charged surface: 916.28  Negative charged surface: 239.9  Volume: 688.625
  Hydrophobic surface: 877.944  Hydrophilic surface: 278.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03924055
SIAL-ZINC04577300