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ACROSORGANICS-ZINC00077360

 MMsINC code: MMs00003768
Type: Ionized
Formula: C11H15N2O+
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CC[NH3+]
InChI:   InChI=1/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.42716  SlogP: 0.96087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400518  Sterimol/B1: 2.33404  Sterimol/B2: 2.71461  Sterimol/B3: 3.04691
  Sterimol/B4: 5.9804  Sterimol/L: 13.7179 
 
 Surface and Volume Properties
  Accessible surface: 424.85  Positive charged surface: 329.831  Negative charged surface: 89.8813  Volume: 199.875
  Hydrophobic surface: 287.641  Hydrophilic surface: 137.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00003767
ACROSORGANICS-ZINC00077360