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ENAMINE-ZINC03391487

 MMsINC code: MMs01413733
Type: Neutral
Formula: C20H36NO3+
SMILES:   O(CC(O)C[NH+](C(C)C)C(C)C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C20H35NO3/c1-14(2)21(15(3)4)12-16(22)13-24-19-10-9-17(23-8)11-18(19)20(5,6)7/h9-11,14-16,22H,12-13H2,1-8H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.512 g/mol  logS: -4.17157  SlogP: 2.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722552  Sterimol/B1: 2.78739  Sterimol/B2: 3.43465  Sterimol/B3: 4.34388
  Sterimol/B4: 7.68112  Sterimol/L: 17.2749 
 
 Surface and Volume Properties
  Accessible surface: 643.8  Positive charged surface: 482.591  Negative charged surface: 161.208  Volume: 375.875
  Hydrophobic surface: 502.836  Hydrophilic surface: 140.964
 
 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


MMs01413734
ENAMINE-ZINC03391487