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PUBCHEM-ZINC06042923

 MMsINC code: MMs03509531
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)=22.8133 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: 0.0527486  Sterimol/B1: 2.56622  Sterimol/B2: 4.35858  Sterimol/B3: 4.56152
  Sterimol/B4: 5.27902  Sterimol/L: 17.2339 
 
 Surface and Volume Properties
  Accessible surface: 559.327  Positive charged surface: 415.515  Negative charged surface: 143.811  Volume: 300.375
  Hydrophobic surface: 413.081  Hydrophilic surface: 146.246
 
 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


MMs03509532
PUBCHEM-ZINC06042923