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ENAMINE-ZINC06941031

 MMsINC code: MMs01715018
Type: Neutral
Formula: C19H34NO3+
SMILES:   O(CC(O)C[NH2+]C(CC)CC)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C19H33NO3/c1-7-14(8-2)20-12-15(21)13-23-18-10-9-16(22-6)11-17(18)19(3,4)5/h9-11,14-15,20-21H,7-8,12-13H2,1-6H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.485 g/mol  logS: -3.78974  SlogP: 2.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060201  Sterimol/B1: 2.74483  Sterimol/B2: 3.18532  Sterimol/B3: 5.18492
  Sterimol/B4: 7.42236  Sterimol/L: 17.8698 
 
 Surface and Volume Properties
  Accessible surface: 646.969  Positive charged surface: 496.044  Negative charged surface: 150.926  Volume: 359.625
  Hydrophobic surface: 513.838  Hydrophilic surface: 133.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01715019
ENAMINE-ZINC06941031