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SPECS-ZINC04100991

MMsINC code: MMs03936844

Type: Neutral
Formula: C16H30O4
SMILES:   OC(=O)C(CCCCCCCCCCC(C(O)=O)C)C
InChI:   InChI=1/C16H30O4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(2)16(19)20/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+

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Potential Energy
Epot(MMFF94)=6.10753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.412 g/mol  logS: -4.2749  SlogP: 4.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172481  Sterimol/B1: 2.18685  Sterimol/B2: 2.55806  Sterimol/B3: 3.31289
  Sterimol/B4: 5.02072  Sterimol/L: 22.6956 
 
 Surface and Volume Properties
  Accessible surface: 630.243  Positive charged surface: 466.226  Negative charged surface: 164.017  Volume: 308.875
  Hydrophobic surface: 408.506  Hydrophilic surface: 221.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03936845
SPECS-ZINC04100991