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CHEMDIV-ZINC06940731

 MMsINC code: MMs01066058
Type: Ionized
Formula: C23H31N2O5+
SMILES:   O1c2c(c3c(oc(C(=O)NCC[NH+]4CCOCC4)c3C)cc2)C(O)CC12CCCC2
InChI:   InChI=1/C23H30N2O5/c1-15-19-17(29-21(15)22(27)24-8-9-25-10-12-28-13-11-25)4-5-18-20(19)16(26)14-23(30-18)6-2-3-7-23/h4-5,16,26H,2-3,6-14H2,1H3,(H,24,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -4.58264  SlogP: 1.61032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358784  Sterimol/B1: 2.25154  Sterimol/B2: 3.37648  Sterimol/B3: 4.01248
  Sterimol/B4: 7.2191  Sterimol/L: 21.4966 
 
 Surface and Volume Properties
  Accessible surface: 697.575  Positive charged surface: 555.895  Negative charged surface: 136.583  Volume: 404.125
  Hydrophobic surface: 579.952  Hydrophilic surface: 117.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01066057
CHEMDIV-ZINC06940731