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PUBCHEM-ZINC05650667

 MMsINC code: MMs03336980
Type: Ionized
Formula: C10H15O4-
SMILES:   O(C(=O)C1CCCCC1C(=O)[O-])CC
InChI:   InChI=1/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/p-1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.226 g/mol  logS: -1.67799  SlogP: 0.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994707  Sterimol/B1: 2.41851  Sterimol/B2: 3.8272  Sterimol/B3: 4.10463
  Sterimol/B4: 5.57994  Sterimol/L: 12.5073 
 
 Surface and Volume Properties
  Accessible surface: 408.792  Positive charged surface: 279.39  Negative charged surface: 129.402  Volume: 190.375
  Hydrophobic surface: 284.694  Hydrophilic surface: 124.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03336979
PUBCHEM-ZINC05650667