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PUBCHEM-ZINC06457911

 MMsINC code: MMs03744201
Type: Tautomer
Formula: C27H32N2O8
SMILES:   O1c2cc(ccc2OC1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1cc(OC)c(OC)c
(OC)c1
InChI:   InChI=1/C27H32N2O8/c1-6-28(7-2)10-11-29-23(17-13-20(33-3)26(35-5)21(14-17)34-4)22(25(31)27(29)32)24(30)16-8-9-18-19(12-16)37-15-36-18/h8-9,12-14,22-23H,6-7,10-11,15H2,1-5H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.559 g/mol  logS: -4.41949  SlogP: 2.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178862  Sterimol/B1: 2.49891  Sterimol/B2: 4.32971  Sterimol/B3: 7.87293
  Sterimol/B4: 8.66019  Sterimol/L: 19.2232 
 
 Surface and Volume Properties
  Accessible surface: 786.144  Positive charged surface: 566.202  Negative charged surface: 219.942  Volume: 478.375
  Hydrophobic surface: 569.87  Hydrophilic surface: 216.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03744200
PUBCHEM-ZINC06457911