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OAKWOOD-ZINC04202255

 MMsINC code: MMs02548056
Type: Neutral
Formula: C25H28N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CC(N(CC1)C(OC(C)(C)C)=O)C(O
)=O
InChI:   InChI=1/C25H28N2O6/c1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.507 g/mol  logS: -5.25636  SlogP: 3.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558899  Sterimol/B1: 3.76543  Sterimol/B2: 4.6729  Sterimol/B3: 4.8565
  Sterimol/B4: 5.91782  Sterimol/L: 20.0341 
 
 Surface and Volume Properties
  Accessible surface: 736.528  Positive charged surface: 466.181  Negative charged surface: 259.709  Volume: 427
  Hydrophobic surface: 565.448  Hydrophilic surface: 171.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02548057
OAKWOOD-ZINC04202255