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PUBCHEM-ZINC02006447

 MMsINC code: MMs02846560
Type: Ionized
Formula: C15H24NO3+
SMILES:   Oc1cc(ccc1)C(OC(=O)C(C)(C)C)C[NH2+]CC
InChI:   InChI=1/C15H23NO3/c1-5-16-10-13(19-14(18)15(2,3)4)11-7-6-8-12(17)9-11/h6-9,13,16-17H,5,10H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.08709  SlogP: 1.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16194  Sterimol/B1: 2.19089  Sterimol/B2: 3.39922  Sterimol/B3: 4.00404
  Sterimol/B4: 9.54599  Sterimol/L: 13.047 
 
 Surface and Volume Properties
  Accessible surface: 538.725  Positive charged surface: 379.808  Negative charged surface: 158.917  Volume: 279.375
  Hydrophobic surface: 388.104  Hydrophilic surface: 150.621
 
 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:


MMs02846559
PUBCHEM-ZINC02006447