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AURORAFEINCHEMIE-ZINC04028050

 MMsINC code: MMs00462559
Type: Neutral
Formula: C20H33NO2
SMILES:   OC1CC2CCC3C4CCC(NC=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H33NO2/c1-19-9-7-14(23)11-13(19)3-4-15-16-5-6-18(21-12-22)20(16,2)10-8-17(15)19/h12-18,23H,3-11H2,1-2H3,(H,21,22)/t13-,14-,15+,16+,17-,18-,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.92381  SlogP: 3.5046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144575  Sterimol/B1: 2.84625  Sterimol/B2: 3.44506  Sterimol/B3: 4.85437
  Sterimol/B4: 5.28546  Sterimol/L: 15.0522 
 
 Surface and Volume Properties
  Accessible surface: 510.888  Positive charged surface: 386.768  Negative charged surface: 124.12  Volume: 330
  Hydrophobic surface: 372.37  Hydrophilic surface: 138.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.