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ALFAAESAR-ZINC02560493

 MMsINC code: MMs00023743
Type: Ionized
Formula: C10H17O4-
SMILES:   O(C(=O)CCCCCCC(=O)[O-])CC
InChI:   InChI=1/C10H18O4/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.42879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.242 g/mol  logS: -1.78003  SlogP: 0.64  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234834  Sterimol/B1: 2.38246  Sterimol/B2: 2.38515  Sterimol/B3: 2.90205
  Sterimol/B4: 4.07806  Sterimol/L: 17.6591 
 
 Surface and Volume Properties
  Accessible surface: 464.942  Positive charged surface: 321.806  Negative charged surface: 143.136  Volume: 206.375
  Hydrophobic surface: 303.744  Hydrophilic surface: 161.198
 
 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:


MMs00023742
ALFAAESAR-ZINC02560493