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ACROSORGANICS-ZINC04977394

 MMsINC code: MMs00018637
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(CC[NH2+]C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.10022  SlogP: 0.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912654  Sterimol/B1: 2.54364  Sterimol/B2: 3.76193  Sterimol/B3: 3.77087
  Sterimol/B4: 4.14133  Sterimol/L: 13.4865 
 
 Surface and Volume Properties
  Accessible surface: 401.563  Positive charged surface: 302.48  Negative charged surface: 99.0836  Volume: 186.125
  Hydrophobic surface: 301.531  Hydrophilic surface: 100.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00018636
ACROSORGANICS-ZINC04977394