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NIH-ZINC04437010

 MMsINC code: MMs02535922
Type: Ionized
Formula: C25H33N2O7-
SMILES:   O(C)c1cc(ccc1OC)CCN(Cc1c(C)c([nH]c1C)C(OCC)=O)C(=O)CCCC(=O)[
O-]
InChI:   InChI=1/C25H34N2O7/c1-6-34-25(31)24-16(2)19(17(3)26-24)15-27(22(28)8-7-9-23(29)30)13-12-18-10-11-20(32-4)21(14-18)33-5/h10-11,14,26H,6-9,12-13,15H2,1-5H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.546 g/mol  logS: -3.35599  SlogP: 2.58331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122218  Sterimol/B1: 2.74007  Sterimol/B2: 3.24623  Sterimol/B3: 6.04258
  Sterimol/B4: 14.3171  Sterimol/L: 17.6564 
 
 Surface and Volume Properties
  Accessible surface: 825.861  Positive charged surface: 567.145  Negative charged surface: 258.716  Volume: 464.875
  Hydrophobic surface: 606.633  Hydrophilic surface: 219.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02535921
NIH-ZINC04437010