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PUBCHEM-ZINC03705302

MMsINC code: MMs03051134

Type: Ionized
Formula: C10H16NO+
SMILES:   O(CC)c1ccccc1C([NH3+])C
InChI:   InChI=1/C10H15NO/c1-3-12-10-7-5-4-6-9(10)8(2)11/h4-8H,3,11H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.73021  SlogP: 1.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782577  Sterimol/B1: 2.50098  Sterimol/B2: 3.23367  Sterimol/B3: 3.46242
  Sterimol/B4: 6.45285  Sterimol/L: 10.7981 
 
 Surface and Volume Properties
  Accessible surface: 390.506  Positive charged surface: 283.946  Negative charged surface: 106.559  Volume: 185.875
  Hydrophobic surface: 302.404  Hydrophilic surface: 88.102
 
 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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MMs03051133
PUBCHEM-ZINC03705302