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PUBCHEM-ZINC01811020

 MMsINC code: MMs02821418
Type: Ionized
Formula: C36H38NO5+
SMILES:   O1C=C(Oc2ccc(cc2)C(C)(C)C)C(=O)c2c1cc(OCC(O)C[NH+](Cc1ccccc1
)Cc1ccccc1)cc2
InChI:   InChI=1/C36H37NO5/c1-36(2,3)28-14-16-30(17-15-28)42-34-25-41-33-20-31(18-19-32(33)35(34)39)40-24-29(38)23-37(21-26-10-6-4-7-11-26)22-27-12-8-5-9-13-27/h4-20,25,29,38H,21-24H2,1-3H3/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.702 g/mol  logS: -9.57725  SlogP: 6.0374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358149  Sterimol/B1: 3.72221  Sterimol/B2: 6.05769  Sterimol/B3: 6.28905
  Sterimol/B4: 7.46087  Sterimol/L: 27.1671 
 
 Surface and Volume Properties
  Accessible surface: 952.156  Positive charged surface: 590.522  Negative charged surface: 361.633  Volume: 574.5
  Hydrophobic surface: 823.961  Hydrophilic surface: 128.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02821417
PUBCHEM-ZINC01811020