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PUBCHEM-ZINC06302388

 MMsINC code: MMs03667705
Type: Tautomer
Formula: C28H34N2O7
SMILES:   O1CCN(CC1)CCCN1C(\C(=C(/O)\c2cc(C)c(OC)cc2)\C(=O)C1=O)c1ccc(
OC)cc1OC
InChI:   InChI=1/C28H34N2O7/c1-18-16-19(6-9-22(18)35-3)26(31)24-25(21-8-7-20(34-2)17-23(21)36-4)30(28(33)27(24)32)11-5-10-29-12-14-37-15-13-29/h6-9,16-17,25,31H,5,10-15H2,1-4H3/b26-24-/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.587 g/mol  logS: -4.56535  SlogP: 3.26032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221632  Sterimol/B1: 5.2519  Sterimol/B2: 5.46979  Sterimol/B3: 6.25005
  Sterimol/B4: 6.86909  Sterimol/L: 17.8259 
 
 Surface and Volume Properties
  Accessible surface: 773.877  Positive charged surface: 600.327  Negative charged surface: 173.551  Volume: 486.25
  Hydrophobic surface: 634.289  Hydrophilic surface: 139.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03667703
PUBCHEM-ZINC06302388