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ACROSORGANICS-ZINC04262562

 MMsINC code: MMs00017643
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1ccc(cc1)C(N)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/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.09941  SlogP: 1.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909637  Sterimol/B1: 2.76335  Sterimol/B2: 2.91838  Sterimol/B3: 4.26932
  Sterimol/B4: 4.67617  Sterimol/L: 13.9929 
 
 Surface and Volume Properties
  Accessible surface: 407.52  Positive charged surface: 303.003  Negative charged surface: 104.517  Volume: 187.125
  Hydrophobic surface: 295.965  Hydrophilic surface: 111.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00017644
ACROSORGANICS-ZINC04262562