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PUBCHEM-ZINC02018263

 MMsINC code: MMs02853946
Type: Ionized
Formula: C19H26NO3+
SMILES:   O(C(=O)C(O)(C#CC(C)C)c1ccccc1)C1CC[NH+](CC1)C
InChI:   InChI=1/C19H25NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h4-8,15,17,22H,10-11,13-14H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -4.26944  SlogP: 1.06541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818073  Sterimol/B1: 2.51143  Sterimol/B2: 3.61796  Sterimol/B3: 4.03739
  Sterimol/B4: 10.3293  Sterimol/L: 15.0075 
 
 Surface and Volume Properties
  Accessible surface: 614.17  Positive charged surface: 452.107  Negative charged surface: 162.062  Volume: 336
  Hydrophobic surface: 475.21  Hydrophilic surface: 138.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02853945
PUBCHEM-ZINC02018263