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AURORAFEINCHEMIE-ZINC04028029

 MMsINC code: MMs00462549
Type: Neutral
Formula: C15H27NO2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)CCCC
InChI:   InChI=1/C15H27NO2/c1-2-3-9-15(17)18-12-13-7-6-11-16-10-5-4-8-14(13)16/h13-14H,2-12H2,1H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=22.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.386 g/mol  logS: -2.51903  SlogP: 2.9843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074256  Sterimol/B1: 2.9185  Sterimol/B2: 3.96829  Sterimol/B3: 4.41533
  Sterimol/B4: 5.63847  Sterimol/L: 16.1729 
 
 Surface and Volume Properties
  Accessible surface: 524.86  Positive charged surface: 426.609  Negative charged surface: 98.2515  Volume: 274
  Hydrophobic surface: 468.154  Hydrophilic surface: 56.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00462550
AURORAFEINCHEMIE-ZINC04028029