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CHEMBRIDGE-ZINC04628828

 MMsINC code: MMs00773770
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C16H27NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=19.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.48204  SlogP: 2.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14562  Sterimol/B1: 2.07583  Sterimol/B2: 4.10812  Sterimol/B3: 5.26107
  Sterimol/B4: 8.79414  Sterimol/L: 13.8725 
 
 Surface and Volume Properties
  Accessible surface: 557.113  Positive charged surface: 411.234  Negative charged surface: 145.879  Volume: 296.25
  Hydrophobic surface: 393.819  Hydrophilic surface: 163.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00773771
CHEMBRIDGE-ZINC04628828