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PUBCHEM-ZINC06196000

 MMsINC code: MMs03600107
Type: Ionized
Formula: C29H39N2O6+
SMILES:   O(CC(C)C)c1ccc(cc1C)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1cc(
OCC)c(O)cc1
InChI:   InChI=1/C29H38N2O6/c1-7-36-24-16-20(9-11-22(24)32)26-25(28(34)29(35)31(26)14-8-13-30(5)6)27(33)21-10-12-23(19(4)15-21)37-17-18(2)3/h9-12,15-16,18,26,32,34H,7-8,13-14,17H2,1-6H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.639 g/mol  logS: -4.89511  SlogP: 3.34252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227434  Sterimol/B1: 2.41507  Sterimol/B2: 4.34964  Sterimol/B3: 9.74984
  Sterimol/B4: 10.123  Sterimol/L: 17.6874 
 
 Surface and Volume Properties
  Accessible surface: 855.471  Positive charged surface: 623.543  Negative charged surface: 231.928  Volume: 518
  Hydrophobic surface: 587.887  Hydrophilic surface: 267.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03600102
PUBCHEM-ZINC06196000