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NCID-ZINC04692490

 MMsINC code: MMs02394038
Type: Ionized
Formula: C16H23O10-
SMILES:   O(C(=O)C(C(C(C(OCC)=O)C(OCC)=O)C(=O)[O-])C(OCC)=O)CC
InChI:   InChI=1/C16H24O10/c1-5-23-13(19)10(14(20)24-6-2)9(12(17)18)11(15(21)25-7-3)16(22)26-8-4/h9-11H,5-8H2,1-4H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=-14.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.35 g/mol  logS: -2.05779  SlogP: -1.1627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114978  Sterimol/B1: 2.5392  Sterimol/B2: 4.45226  Sterimol/B3: 5.18565
  Sterimol/B4: 7.05959  Sterimol/L: 16.1232 
 
 Surface and Volume Properties
  Accessible surface: 622.673  Positive charged surface: 400.966  Negative charged surface: 221.708  Volume: 337
  Hydrophobic surface: 378.866  Hydrophilic surface: 243.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02394037
NCID-ZINC04692490