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ACROSORGANICS-ZINC00000594

 MMsINC code: MMs00002562
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)C(C(CC)C)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C18H27NO2/c1-4-14(2)17(15-8-6-5-7-9-15)18(20)21-16-10-12-19(3)13-11-16/h5-9,14,16-17H,4,10-13H2,1-3H3/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -4.02578  SlogP: 3.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109915  Sterimol/B1: 2.33312  Sterimol/B2: 3.05035  Sterimol/B3: 4.7675
  Sterimol/B4: 8.11826  Sterimol/L: 15.1588 
 
 Surface and Volume Properties
  Accessible surface: 560.584  Positive charged surface: 422.05  Negative charged surface: 138.534  Volume: 311.375
  Hydrophobic surface: 499.796  Hydrophilic surface: 60.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00002563
ACROSORGANICS-ZINC00000594