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PUBCHEM-ZINC05551071

 MMsINC code: MMs03304680
Type: Ionized
Formula: C18H33O6-
SMILES:   O1C(C(O)C(O)CCCCC)C1C(O)CCCCCCCC(=O)[O-]
InChI:   InChI=1/C18H34O6/c1-2-3-7-10-13(19)16(23)18-17(24-18)14(20)11-8-5-4-6-9-12-15(21)22/h13-14,16-20,23H,2-12H2,1H3,(H,21,22)/p-1/t13-,14+,16+,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=28.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.456 g/mol  logS: -3.63822  SlogP: 0.8974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172147  Sterimol/B1: 2.25461  Sterimol/B2: 3.06145  Sterimol/B3: 3.77012
  Sterimol/B4: 7.49874  Sterimol/L: 24.8222 
 
 Surface and Volume Properties
  Accessible surface: 695.766  Positive charged surface: 494.883  Negative charged surface: 200.883  Volume: 355.25
  Hydrophobic surface: 459.592  Hydrophilic surface: 236.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03304679
PUBCHEM-ZINC05551071