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ENAMINE-ZINC00503542

 MMsINC code: MMs01231868
Type: Neutral
Formula: C16H23N2O3+
SMILES:   O(C)c1c(cccc1OC)C(O)c1n(C)c([nH+]c1)C(C)C
InChI:   InChI=1/C16H22N2O3/c1-10(2)16-17-9-12(18(16)3)14(19)11-7-6-8-13(20-4)15(11)21-5/h6-10,14,19H,1-5H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -2.04715  SlogP: 2.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204737  Sterimol/B1: 2.46816  Sterimol/B2: 2.74188  Sterimol/B3: 5.82679
  Sterimol/B4: 6.47154  Sterimol/L: 14.5607 
 
 Surface and Volume Properties
  Accessible surface: 545.16  Positive charged surface: 452.044  Negative charged surface: 93.1166  Volume: 300
  Hydrophobic surface: 412.598  Hydrophilic surface: 132.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01231869
ENAMINE-ZINC00503542