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PUBCHEM-ZINC06193522

 MMsINC code: MMs03593995
Type: Tautomer
Formula: C27H34N2O6
SMILES:   O(CC)c1cc(ccc1O)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1cc(C)c
(OC)cc1
InChI:   InChI=1/C27H34N2O6/c1-6-28(7-2)13-14-29-24(18-9-11-20(30)22(16-18)35-8-3)23(26(32)27(29)33)25(31)19-10-12-21(34-5)17(4)15-19/h9-12,15-16,24,30-31H,6-8,13-14H2,1-5H3/b25-23+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.577 g/mol  logS: -4.6414  SlogP: 3.96692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130841  Sterimol/B1: 4.50905  Sterimol/B2: 5.16258  Sterimol/B3: 5.83153
  Sterimol/B4: 8.98254  Sterimol/L: 19.4839 
 
 Surface and Volume Properties
  Accessible surface: 817.963  Positive charged surface: 588.471  Negative charged surface: 229.492  Volume: 474.125
  Hydrophobic surface: 605.86  Hydrophilic surface: 212.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03593991
PUBCHEM-ZINC06193522