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SIAL-ZINC04577300

 MMsINC code: MMs03924055
Type: Ionized
Formula: C33H63N4O11+
SMILES:   O1CCN(CCOCCOCC[NH+](CCOCC1)CC(=O)NC(CC(C)C)C(OC(C)C)=O)CC(=O
)NC(OC(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)/p+1/t28-,31-/m0/s1

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Potential Energy
Epot(MMFF94)=150.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 691.884 g/mol  logS: -4.78886  SlogP: -0.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336211  Sterimol/B1: 2.07236  Sterimol/B2: 4.91882  Sterimol/B3: 6.88247
  Sterimol/B4: 6.98568  Sterimol/L: 27.8783 
 
 Surface and Volume Properties
  Accessible surface: 1123.47  Positive charged surface: 884.908  Negative charged surface: 238.564  Volume: 704.25
  Hydrophobic surface: 834.396  Hydrophilic surface: 289.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03924054
SIAL-ZINC04577300