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CHEMSTAR-ZINC01845667

 MMsINC code: MMs01079380
Type: Ionized
Formula: C11H19O4-
SMILES:   O(C(=O)CCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.63066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.269 g/mol  logS: -2.48326  SlogP: 1.0301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021229  Sterimol/B1: 2.38613  Sterimol/B2: 2.38787  Sterimol/B3: 3.16197
  Sterimol/B4: 3.36329  Sterimol/L: 18.8557 
 
 Surface and Volume Properties
  Accessible surface: 493.432  Positive charged surface: 359.355  Negative charged surface: 134.077  Volume: 223.875
  Hydrophobic surface: 351.098  Hydrophilic surface: 142.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs01079379
CHEMSTAR-ZINC01845667