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MAYBRIDGE-ZINC00163956

 MMsINC code: MMs02144668
Type: Ionized
Formula: C10H10NO5-
SMILES:   O(C)c1cccc(O)c1C(=O)NCC(=O)[O-]
InChI:   InChI=1/C10H11NO5/c1-16-7-4-2-3-6(12)9(7)10(15)11-5-8(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.192 g/mol  logS: -1.47573  SlogP: -1.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663542  Sterimol/B1: 2.55931  Sterimol/B2: 3.23722  Sterimol/B3: 3.59907
  Sterimol/B4: 7.42381  Sterimol/L: 12.4022 
 
 Surface and Volume Properties
  Accessible surface: 418.849  Positive charged surface: 245.98  Negative charged surface: 172.869  Volume: 196.375
  Hydrophobic surface: 250.64  Hydrophilic surface: 168.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02144667
MAYBRIDGE-ZINC00163956