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ENAMINE-ZINC03254040

 MMsINC code: MMs01332430
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CN1CCCCC1C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4/h8-9,11,14,16-17,21H,5-7,10,12-13H2,1-4H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.8768  SlogP: 3.73252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724565  Sterimol/B1: 2.01362  Sterimol/B2: 2.85396  Sterimol/B3: 4.60584
  Sterimol/B4: 9.00562  Sterimol/L: 16.1643 
 
 Surface and Volume Properties
  Accessible surface: 615.864  Positive charged surface: 456.069  Negative charged surface: 159.794  Volume: 333.625
  Hydrophobic surface: 523.859  Hydrophilic surface: 92.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01332431
ENAMINE-ZINC03254040