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CHEMBRIDGE-ZINC04870265

 MMsINC code: MMs00807602
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CCCN1CC(CC(C1)C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C18H27NO2/c1-14-10-15(2)13-19(12-14)8-5-9-21-18-7-4-6-17(11-18)16(3)20/h4,6-7,11,14-15H,5,8-10,12-13H2,1-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.00488  SlogP: 3.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256499  Sterimol/B1: 2.1766  Sterimol/B2: 2.36944  Sterimol/B3: 3.96417
  Sterimol/B4: 6.75967  Sterimol/L: 19.1888 
 
 Surface and Volume Properties
  Accessible surface: 584.432  Positive charged surface: 418.161  Negative charged surface: 166.271  Volume: 312.5
  Hydrophobic surface: 498.217  Hydrophilic surface: 86.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00807603
CHEMBRIDGE-ZINC04870265