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ACROSORGANICS-ZINC04262562

 MMsINC code: MMs00017644
Type: Ionized
Formula: C10H16NO2+
SMILES:   O(C)c1ccc(cc1)C([NH3+])CCO
InChI:   InChI=1/C10H15NO2/c1-13-9-4-2-8(3-5-9)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.07502  SlogP: 0.4561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101496  Sterimol/B1: 2.76827  Sterimol/B2: 2.99151  Sterimol/B3: 3.44272
  Sterimol/B4: 4.52449  Sterimol/L: 13.6572 
 
 Surface and Volume Properties
  Accessible surface: 410.629  Positive charged surface: 316.86  Negative charged surface: 93.7684  Volume: 192.375
  Hydrophobic surface: 293.057  Hydrophilic surface: 117.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00017643
ACROSORGANICS-ZINC04262562