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PUBCHEM-ZINC05357525

 MMsINC code: MMs03247519
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CC(CC1)C(C(=O)[O-])(C)C
InChI:   InChI=1/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.28899  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199792  Sterimol/B1: 2.54938  Sterimol/B2: 2.7592  Sterimol/B3: 4.85382
  Sterimol/B4: 5.00717  Sterimol/L: 11.2784 
 
 Surface and Volume Properties
  Accessible surface: 376.883  Positive charged surface: 219.276  Negative charged surface: 157.606  Volume: 188
  Hydrophobic surface: 198.175  Hydrophilic surface: 178.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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MMs03247518
PUBCHEM-ZINC05357525