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OAKWOOD-ZINC04202271

 MMsINC code: MMs02548070
Type: Neutral
Formula: C25H28N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CCN(CC1C(O)=O)C(OC(C)(C)C)=
O
InChI:   InChI=1/C25H28N2O6/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)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)=124.107 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: 0.0483811  Sterimol/B1: 2.95412  Sterimol/B2: 4.64883  Sterimol/B3: 5.18802
  Sterimol/B4: 7.68121  Sterimol/L: 20.0747 
 
 Surface and Volume Properties
  Accessible surface: 729.613  Positive charged surface: 468.081  Negative charged surface: 252.333  Volume: 426.875
  Hydrophobic surface: 561.493  Hydrophilic surface: 168.12
 
 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


MMs02548071
OAKWOOD-ZINC04202271