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AURORAFEINCHEMIE-ZINC04027819

 MMsINC code: MMs00462428
Type: Neutral
Formula: C18H33NO2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)C(CCCC)CC
InChI:   InChI=1/C18H33NO2/c1-3-5-9-15(4-2)18(20)21-14-16-10-8-13-19-12-7-6-11-17(16)19/h15-17H,3-14H2,1-2H3/t15-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=32.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.467 g/mol  logS: -3.75124  SlogP: 4.0105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721834  Sterimol/B1: 2.04265  Sterimol/B2: 3.52783  Sterimol/B3: 3.89248
  Sterimol/B4: 8.95519  Sterimol/L: 14.9274 
 
 Surface and Volume Properties
  Accessible surface: 594.6  Positive charged surface: 477.729  Negative charged surface: 116.871  Volume: 326.625
  Hydrophobic surface: 527.205  Hydrophilic surface: 67.395
 
 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


MMs00462429
AURORAFEINCHEMIE-ZINC04027819