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ACROSORGANICS-ZINC02039618

 MMsINC code: MMs00012651
Type: Ionized
Formula: C10H16NO+
SMILES:   OCC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.22566  SlogP: 0.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178835  Sterimol/B1: 2.0049  Sterimol/B2: 2.45848  Sterimol/B3: 4.92145
  Sterimol/B4: 5.10115  Sterimol/L: 12.3136 
 
 Surface and Volume Properties
  Accessible surface: 401.381  Positive charged surface: 285.946  Negative charged surface: 115.435  Volume: 186.375
  Hydrophobic surface: 319.732  Hydrophilic surface: 81.649
 
 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:


MMs00012650
ACROSORGANICS-ZINC02039618