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IBS-ZINC00486267

 MMsINC code: MMs01736968
Type: Ionized
Formula: C18H26NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)C(C)(C)C)c2OC
InChI:   InChI=1/C18H25NO4/c1-18(2,3)14(20)9-12-15-11(6-7-19(12)4)8-13-16(17(15)21-5)23-10-22-13/h8,12H,6-7,9-10H2,1-5H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -2.24723  SlogP: 1.63657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.38803  Sterimol/B1: 2.34805  Sterimol/B2: 3.18098  Sterimol/B3: 6.99643
  Sterimol/B4: 7.64905  Sterimol/L: 12.6197 
 
 Surface and Volume Properties
  Accessible surface: 539.635  Positive charged surface: 443.055  Negative charged surface: 96.5799  Volume: 321.5
  Hydrophobic surface: 419.37  Hydrophilic surface: 120.265
 
 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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Parent related molecule:


MMs01736967
IBS-ZINC00486267