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NCID-ZINC01621368

 MMsINC code: MMs02269317
Type: Ionized
Formula: C10H9O5-
SMILES:   O(C)c1ccc(OC(=O)C)cc1C(=O)[O-]
InChI:   InChI=1/C10H10O5/c1-6(11)15-7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.177 g/mol  logS: -2.01863  SlogP: -0.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061383  Sterimol/B1: 2.85322  Sterimol/B2: 3.17886  Sterimol/B3: 3.7906
  Sterimol/B4: 5.1644  Sterimol/L: 12.7911 
 
 Surface and Volume Properties
  Accessible surface: 403.23  Positive charged surface: 228.01  Negative charged surface: 175.22  Volume: 187.25
  Hydrophobic surface: 267.546  Hydrophilic surface: 135.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02269316
NCID-ZINC01621368