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OAKWOOD-ZINC04202270

 MMsINC code: MMs02548069
Type: Ionized
Formula: C25H27N2O6-
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)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6788 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: 0.0573364  Sterimol/B1: 3.53267  Sterimol/B2: 4.04017  Sterimol/B3: 4.65803
  Sterimol/B4: 8.45839  Sterimol/L: 20.4258 
 
 Surface and Volume Properties
  Accessible surface: 744.155  Positive charged surface: 446.123  Negative charged surface: 288.814  Volume: 429.25
  Hydrophobic surface: 568.678  Hydrophilic surface: 175.477
 
 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:


MMs02548068
OAKWOOD-ZINC04202270