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PUBCHEM-ZINC05560824

 MMsINC code: MMs03307142
Type: Neutral
Formula: C16H27NO2
SMILES:   O1CCNC(C\C=C\C\C=C\CCCC1=O)CCC
InChI:   InChI=1/C16H27NO2/c1-2-10-15-11-8-6-4-3-5-7-9-12-16(18)19-14-13-17-15/h3,5-6,8,15,17H,2,4,7,9-14H2,1H3/b5-3+,8-6+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=142.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -2.32668  SlogP: 3.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314025  Sterimol/B1: 2.32909  Sterimol/B2: 3.11619  Sterimol/B3: 6.44421
  Sterimol/B4: 7.03633  Sterimol/L: 11.5502 
 
 Surface and Volume Properties
  Accessible surface: 477.971  Positive charged surface: 370.526  Negative charged surface: 107.446  Volume: 287.875
  Hydrophobic surface: 384.514  Hydrophilic surface: 93.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03307143
PUBCHEM-ZINC05560824