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ENAMINE-ZINC03185248

 MMsINC code: MMs01299152
Type: Neutral
Formula: C15H22NO3+
SMILES:   O(C(=O)c1ccc(OC)cc1)C1C[NH+](C1)C(C)(C)C
InChI:   InChI=1/C15H21NO3/c1-15(2,3)16-9-13(10-16)19-14(17)11-5-7-12(18-4)8-6-11/h5-8,13H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -2.82096  SlogP: 0.9176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593585  Sterimol/B1: 2.04112  Sterimol/B2: 3.63775  Sterimol/B3: 3.94897
  Sterimol/B4: 6.17313  Sterimol/L: 17.0064 
 
 Surface and Volume Properties
  Accessible surface: 530.713  Positive charged surface: 327.08  Negative charged surface: 140.184  Volume: 275.125
  Hydrophobic surface: 419.196  Hydrophilic surface: 111.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01299153
ENAMINE-ZINC03185248