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PUBCHEM-ZINC01999385

 MMsINC code: MMs02841825
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1ccccc1C(NC)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/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.70474  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244813  Sterimol/B1: 2.51321  Sterimol/B2: 4.43761  Sterimol/B3: 5.33767
  Sterimol/B4: 5.61517  Sterimol/L: 10.5249 
 
 Surface and Volume Properties
  Accessible surface: 399.963  Positive charged surface: 308.922  Negative charged surface: 91.0408  Volume: 199.875
  Hydrophobic surface: 368.736  Hydrophilic surface: 31.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02841826
PUBCHEM-ZINC01999385