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PUBCHEM-ZINC01999385

 MMsINC code: MMs02841826
Type: Ionized
Formula: C11H18NO+
SMILES:   O(C)c1ccccc1C([NH2+]C)CC
InChI:   InChI=1/C11H17NO/c1-4-10(12-2)9-7-5-6-8-11(9)13-3/h5-8,10,12H,4H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.68035  SlogP: 1.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252759  Sterimol/B1: 2.48829  Sterimol/B2: 4.62457  Sterimol/B3: 5.36423
  Sterimol/B4: 5.56782  Sterimol/L: 10.5545 
 
 Surface and Volume Properties
  Accessible surface: 411.857  Positive charged surface: 331.399  Negative charged surface: 80.4581  Volume: 203.625
  Hydrophobic surface: 349.947  Hydrophilic surface: 61.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02841825
PUBCHEM-ZINC01999385