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NCID-ZINC01681228

 MMsINC code: MMs02315192
Type: Ionized
Formula: C10H9O4-
SMILES:   O(C(=O)C)c1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C10H10O4/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.178 g/mol  logS: -2.02972  SlogP: -0.09573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05282  Sterimol/B1: 2.80061  Sterimol/B2: 3.44179  Sterimol/B3: 3.64056
  Sterimol/B4: 3.64071  Sterimol/L: 12.9283 
 
 Surface and Volume Properties
  Accessible surface: 393.528  Positive charged surface: 197.702  Negative charged surface: 195.826  Volume: 177.875
  Hydrophobic surface: 262.012  Hydrophilic surface: 131.516
 
 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:


MMs02315191
NCID-ZINC01681228