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ACROSORGANICS-ZINC00119693

 MMsINC code: MMs00004165
Type: Ionized
Formula: C9H14NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH3+]
InChI:   InChI=1/C9H13NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -1.12617  SlogP: 0.7121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509458  Sterimol/B1: 2.68979  Sterimol/B2: 3.03517  Sterimol/B3: 4.36628
  Sterimol/B4: 4.53727  Sterimol/L: 11.9052 
 
 Surface and Volume Properties
  Accessible surface: 386.171  Positive charged surface: 330.214  Negative charged surface: 55.9569  Volume: 176.5
  Hydrophobic surface: 308.017  Hydrophilic surface: 78.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00004164
ACROSORGANICS-ZINC00119693