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PUBCHEM-ZINC06042918

 MMsINC code: MMs03509526
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C16H29NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=31.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -3.64636  SlogP: 3.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750362  Sterimol/B1: 3.03311  Sterimol/B2: 3.73214  Sterimol/B3: 3.85169
  Sterimol/B4: 5.59943  Sterimol/L: 16.0785 
 
 Surface and Volume Properties
  Accessible surface: 554.071  Positive charged surface: 414.646  Negative charged surface: 139.425  Volume: 297.875
  Hydrophobic surface: 418.347  Hydrophilic surface: 135.724
 
 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


MMs03509527
PUBCHEM-ZINC06042918