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MDPI-ZINC03846316

 MMsINC code: MMs02179790
Type: Ionized
Formula: C11H14O5-2
SMILES:   O=C(C(=O)[O-])C1(CCC(C(=O)[O-])C1(C)C)C
InChI:   InChI=1/C11H16O5/c1-10(2)6(8(13)14)4-5-11(10,3)7(12)9(15)16/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)/p-2/t6-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.228 g/mol  logS: -1.93379  SlogP: -1.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406573  Sterimol/B1: 2.47076  Sterimol/B2: 2.78241  Sterimol/B3: 4.91135
  Sterimol/B4: 5.4607  Sterimol/L: 11.5198 
 
 Surface and Volume Properties
  Accessible surface: 377.335  Positive charged surface: 189.744  Negative charged surface: 187.592  Volume: 206.75
  Hydrophobic surface: 167.635  Hydrophilic surface: 209.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02179789
MDPI-ZINC03846316