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ENAMINE-ZINC06626709

 MMsINC code: MMs01687605
Type: Neutral
Formula: C21H34NO3+
SMILES:   O(CC(O)C[NH2+]C1CCCCCCC1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C21H33NO3/c1-3-9-17-12-13-20(21(14-17)24-2)25-16-19(23)15-22-18-10-7-5-4-6-8-11-18/h3,9,12-14,18-19,22-23H,4-8,10-11,15-16H2,1-2H3/p+1/b9-3+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -4.95432  SlogP: 3.1443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745166  Sterimol/B1: 2.78879  Sterimol/B2: 4.13106  Sterimol/B3: 4.86689
  Sterimol/B4: 5.73732  Sterimol/L: 19.9886 
 
 Surface and Volume Properties
  Accessible surface: 679.601  Positive charged surface: 532.836  Negative charged surface: 146.765  Volume: 377.125
  Hydrophobic surface: 624.398  Hydrophilic surface: 55.203
 
 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


MMs01687606
ENAMINE-ZINC06626709