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PUBCHEM-ZINC03872783

 MMsINC code: MMs03081485
Type: Ionized
Formula: C28H38NO9+
SMILES:   O1c2c(OC1)cc1CC[NH+]3C4(C(c1c2)C(OC(=O)C(O)(CCC(O)(C)C)CC(OC
)=O)C(OC)=C4)CCC3
InChI:   InChI=1/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/p+1/t23-,24+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.61 g/mol  logS: -3.95153  SlogP: 0.77347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862414  Sterimol/B1: 2.95253  Sterimol/B2: 5.06541  Sterimol/B3: 5.38562
  Sterimol/B4: 8.58254  Sterimol/L: 16.9556 
 
 Surface and Volume Properties
  Accessible surface: 782.942  Positive charged surface: 614.517  Negative charged surface: 168.425  Volume: 504.5
  Hydrophobic surface: 576.899  Hydrophilic surface: 206.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03081484
PUBCHEM-ZINC03872783