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FDA-ZINC01542906

 MMsINC code: MMs01725620
Type: Ionized
Formula: C17H26NO4+
SMILES:   O(C(=O)C(C)C)c1cc(ccc1OC(=O)C(C)C)CC[NH2+]C
InChI:   InChI=1/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.398 g/mol  logS: -2.67658  SlogP: 1.54507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847241  Sterimol/B1: 2.2484  Sterimol/B2: 3.41004  Sterimol/B3: 5.13916
  Sterimol/B4: 8.61302  Sterimol/L: 16.1081 
 
 Surface and Volume Properties
  Accessible surface: 602.947  Positive charged surface: 434.489  Negative charged surface: 168.458  Volume: 320.5
  Hydrophobic surface: 417.359  Hydrophilic surface: 185.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01725619
FDA-ZINC01542906