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VITASM-ZINC04598824

 MMsINC code: MMs03953449
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC(CCCCCC)C
InChI:   InChI=1/C16H29NO3/c1-3-4-5-6-9-12(2)17-15(18)13-10-7-8-11-14(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)=17.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -3.7718  SlogP: 3.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908457  Sterimol/B1: 3.52017  Sterimol/B2: 3.623  Sterimol/B3: 4.1798
  Sterimol/B4: 6.62471  Sterimol/L: 16.4684 
 
 Surface and Volume Properties
  Accessible surface: 569.152  Positive charged surface: 432.869  Negative charged surface: 136.284  Volume: 300.875
  Hydrophobic surface: 432.159  Hydrophilic surface: 136.993
 
 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


MMs03953450
VITASM-ZINC04598824