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IBS-ZINC01280192

 MMsINC code: MMs01765889
Type: Neutral
Formula: C21H30NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)CCC=C(C)C)c2OC
InChI:   InChI=1/C21H30NO4/c1-14(2)7-6-8-16(23)12-17-19-15(9-10-22(17,3)4)11-18-20(21(19)24-5)26-13-25-18/h7,11,17H,6,8-10,12-13H2,1-5H3/q+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.474 g/mol  logS: -3.07634  SlogP: 3.89857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232654  Sterimol/B1: 2.93528  Sterimol/B2: 5.64548  Sterimol/B3: 6.84144
  Sterimol/B4: 7.01089  Sterimol/L: 14.3744 
 
 Surface and Volume Properties
  Accessible surface: 611.616  Positive charged surface: 486.501  Negative charged surface: 125.116  Volume: 359.875
  Hydrophobic surface: 510.255  Hydrophilic surface: 101.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.