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ENAMINE-ZINC06626635

 MMsINC code: MMs01687576
Type: Neutral
Formula: C19H26NO3+
SMILES:   O(CC(O)C[NH2+]C(COC)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO3/c1-15(13-22-2)20-12-18(21)14-23-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-11,15,18,20-21H,12-14H2,1-2H3/p+1/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -3.8715  SlogP: 1.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237988  Sterimol/B1: 2.18018  Sterimol/B2: 2.36509  Sterimol/B3: 4.08531
  Sterimol/B4: 6.00406  Sterimol/L: 21.6077 
 
 Surface and Volume Properties
  Accessible surface: 644.675  Positive charged surface: 466.527  Negative charged surface: 174.391  Volume: 335.875
  Hydrophobic surface: 573.302  Hydrophilic surface: 71.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01687577
ENAMINE-ZINC06626635