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NCID-ZINC01728063

 MMsINC code: MMs02351512
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(C)c1cc(ccc1OC)CC([NH3+])C
InChI:   InChI=1/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.51485  SlogP: 0.87667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943137  Sterimol/B1: 3.20037  Sterimol/B2: 3.61267  Sterimol/B3: 3.68648
  Sterimol/B4: 5.84266  Sterimol/L: 13.2169 
 
 Surface and Volume Properties
  Accessible surface: 442.016  Positive charged surface: 368.923  Negative charged surface: 73.0928  Volume: 212.25
  Hydrophobic surface: 351.561  Hydrophilic surface: 90.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02351511
NCID-ZINC01728063