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ENAMINE-ZINC02692859

 MMsINC code: MMs01285785
Type: Neutral
Formula: C18H24NO3+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-14(15-6-4-3-5-7-15)19-12-16(20)13-22-18-10-8-17(21-2)9-11-18/h3-11,14,16,19-20H,12-13H2,1-2H3/p+1/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.12076  SlogP: 1.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434899  Sterimol/B1: 2.17493  Sterimol/B2: 3.26863  Sterimol/B3: 3.93394
  Sterimol/B4: 6.4078  Sterimol/L: 19.9966 
 
 Surface and Volume Properties
  Accessible surface: 607.644  Positive charged surface: 422.957  Negative charged surface: 184.688  Volume: 316.75
  Hydrophobic surface: 529.133  Hydrophilic surface: 78.511
 
 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


MMs01285786
ENAMINE-ZINC02692859