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PUBCHEM-ZINC06703558

 MMsINC code: MMs03843450
Type: Ionized
Formula: C13H22NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C(CC)CO
InChI:   InChI=1/C13H21NO3/c1-4-11(9-15)14-8-10-5-6-12(16-2)7-13(10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.52819  SlogP: 0.8045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853601  Sterimol/B1: 2.52664  Sterimol/B2: 3.60803  Sterimol/B3: 5.04257
  Sterimol/B4: 5.53319  Sterimol/L: 15.3559 
 
 Surface and Volume Properties
  Accessible surface: 496.076  Positive charged surface: 411.177  Negative charged surface: 84.8988  Volume: 252.625
  Hydrophobic surface: 412.392  Hydrophilic surface: 83.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03843449
PUBCHEM-ZINC06703558