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CHEMDIV-ZINC03904887

 MMsINC code: MMs00918796
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)c1cc(ccc1)C)C(CN1C(CCCC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.8742  SlogP: 3.80322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123692  Sterimol/B1: 2.37804  Sterimol/B2: 4.64007  Sterimol/B3: 5.17354
  Sterimol/B4: 5.88731  Sterimol/L: 15.514 
 
 Surface and Volume Properties
  Accessible surface: 554.776  Positive charged surface: 374.8  Negative charged surface: 179.975  Volume: 307.625
  Hydrophobic surface: 472.623  Hydrophilic surface: 82.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00918797
CHEMDIV-ZINC03904887