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NCID-ZINC05540199

 MMsINC code: MMs02471528
Type: Ionized
Formula: C18H33O5-
SMILES:   OC(C(O)CCCCCCCCC(=O)[O-])C(=O)CCCCCC
InChI:   InChI=1/C18H34O5/c1-2-3-4-9-12-15(19)18(23)16(20)13-10-7-5-6-8-11-14-17(21)22/h16,18,20,23H,2-14H2,1H3,(H,21,22)/p-1/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=20.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.457 g/mol  logS: -4.59122  SlogP: 2.1184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141669  Sterimol/B1: 2.53217  Sterimol/B2: 2.89221  Sterimol/B3: 3.00588
  Sterimol/B4: 6.55698  Sterimol/L: 25.2794 
 
 Surface and Volume Properties
  Accessible surface: 703.669  Positive charged surface: 517.771  Negative charged surface: 185.898  Volume: 351.375
  Hydrophobic surface: 486.476  Hydrophilic surface: 217.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02471527
NCID-ZINC05540199