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NIH-ZINC03875689

 MMsINC code: MMs02525983
Type: Ionized
Formula: C17H26NO3+
SMILES:   O(C(=O)C(O)c1ccccc1)C1CC([NH+](C)C(C1)C)(C)C
InChI:   InChI=1/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/p+1/t12-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.97158  SlogP: 1.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409087  Sterimol/B1: 2.21302  Sterimol/B2: 4.35382  Sterimol/B3: 5.74436
  Sterimol/B4: 6.93446  Sterimol/L: 11.6861 
 
 Surface and Volume Properties
  Accessible surface: 503.854  Positive charged surface: 365.96  Negative charged surface: 137.894  Volume: 307.375
  Hydrophobic surface: 376.622  Hydrophilic surface: 127.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02525982
NIH-ZINC03875689