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ACROSORGANICS-ZINC00020240

 MMsINC code: MMs00002781
Type: Neutral
Formula: C16H21NO2
SMILES:   O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -3.53196  SlogP: 2.5775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355225  Sterimol/B1: 2.15704  Sterimol/B2: 4.4403  Sterimol/B3: 4.81801
  Sterimol/B4: 5.45444  Sterimol/L: 16.9465 
 
 Surface and Volume Properties
  Accessible surface: 530.646  Positive charged surface: 345.141  Negative charged surface: 176.784  Volume: 273.5
  Hydrophobic surface: 429.838  Hydrophilic surface: 100.808
 
 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


MMs00002782
ACROSORGANICS-ZINC00020240