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PUBCHEM-ZINC02184706

 MMsINC code: MMs02883038
Type: Ionized
Formula: C14H24NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH2+]C(C)(C)C
InChI:   InChI=1/C14H23NO3/c1-14(2,3)15-9-10-7-8-11(16-4)13(18-6)12(10)17-5/h7-8,15H,9H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -2.23376  SlogP: 1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107117  Sterimol/B1: 2.5786  Sterimol/B2: 4.47074  Sterimol/B3: 4.81141
  Sterimol/B4: 4.95447  Sterimol/L: 14.4811 
 
 Surface and Volume Properties
  Accessible surface: 509.067  Positive charged surface: 417.958  Negative charged surface: 91.1087  Volume: 273.375
  Hydrophobic surface: 435.584  Hydrophilic surface: 73.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02883037
PUBCHEM-ZINC02184706