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OAKWOOD-ZINC04202255

 MMsINC code: MMs02548057
Type: Ionized
Formula: C25H27N2O6-
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)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.499 g/mol  logS: -5.51681  SlogP: 2.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393354  Sterimol/B1: 2.64558  Sterimol/B2: 4.78817  Sterimol/B3: 5.10346
  Sterimol/B4: 7.76609  Sterimol/L: 20.2369 
 
 Surface and Volume Properties
  Accessible surface: 748.926  Positive charged surface: 448.833  Negative charged surface: 288.963  Volume: 428.375
  Hydrophobic surface: 571.662  Hydrophilic surface: 177.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02548056
OAKWOOD-ZINC04202255