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IBS-ZINC00486073

 MMsINC code: MMs01736898
Type: Neutral
Formula: C19H28NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C(C)(C)C)c2OC
InChI:   InChI=1/C19H28NO4/c1-19(2,3)15(21)10-13-16-12(7-8-20(13,4)5)9-14-17(18(16)22-6)24-11-23-14/h9,13H,7-8,10-11H2,1-6H3/q+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.436 g/mol  logS: -2.14124  SlogP: 3.19827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.353994  Sterimol/B1: 2.18685  Sterimol/B2: 2.86274  Sterimol/B3: 6.91053
  Sterimol/B4: 7.93779  Sterimol/L: 12.7697 
 
 Surface and Volume Properties
  Accessible surface: 531.669  Positive charged surface: 426.836  Negative charged surface: 104.833  Volume: 326.75
  Hydrophobic surface: 399.955  Hydrophilic surface: 131.714
 
 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.