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ENAMINE-ZINC02504895

 MMsINC code: MMs01251451
Type: Ionized
Formula: C10H9O5-
SMILES:   o1c(ccc1\C=C\C(=O)[O-])COC(=O)C
InChI:   InChI=1/C10H10O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.177 g/mol  logS: -2.41413  SlogP: 0.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635613  Sterimol/B1: 2.47502  Sterimol/B2: 3.27656  Sterimol/B3: 4.03771
  Sterimol/B4: 6.52434  Sterimol/L: 13.2523 
 
 Surface and Volume Properties
  Accessible surface: 432.865  Positive charged surface: 220.459  Negative charged surface: 212.406  Volume: 189
  Hydrophobic surface: 263.784  Hydrophilic surface: 169.081
 
 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:


MMs01251450
ENAMINE-ZINC02504895