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ACROSORGANICS-ZINC00020259

 MMsINC code: MMs00002790
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(C([NH2+]C)C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.22566  SlogP: 0.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203182  Sterimol/B1: 2.56303  Sterimol/B2: 3.40573  Sterimol/B3: 4.01434
  Sterimol/B4: 5.45266  Sterimol/L: 11.2652 
 
 Surface and Volume Properties
  Accessible surface: 384.756  Positive charged surface: 281.977  Negative charged surface: 102.779  Volume: 186.375
  Hydrophobic surface: 292.636  Hydrophilic surface: 92.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00002789
ACROSORGANICS-ZINC00020259