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PUBCHEM-ZINC05551352

 MMsINC code: MMs03304782
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-/m1/s1

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Potential Energy
Epot(MMFF94)=25.3689 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: 0.0143253  Sterimol/B1: 2.47804  Sterimol/B2: 2.84803  Sterimol/B3: 2.98602
  Sterimol/B4: 6.98761  Sterimol/L: 25.2869 
 
 Surface and Volume Properties
  Accessible surface: 704.521  Positive charged surface: 500.537  Negative charged surface: 203.984  Volume: 352.625
  Hydrophobic surface: 488.19  Hydrophilic surface: 216.331
 
 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:


MMs03304781
PUBCHEM-ZINC05551352