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MAYBRIDGE-ZINC00151535

MMsINC code: MMs02141835

Type: Ionized
Formula: C11H9NO6-2
SMILES:   O(CC(=O)Nc1cc(ccc1)C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C11H11NO6/c13-9(5-18-6-10(14)15)12-8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.194 g/mol  logS: -2.21575  SlogP: -2.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738352  Sterimol/B1: 2.53846  Sterimol/B2: 2.73563  Sterimol/B3: 3.73656
  Sterimol/B4: 6.30949  Sterimol/L: 12.8995 
 
 Surface and Volume Properties
  Accessible surface: 424.265  Positive charged surface: 203.057  Negative charged surface: 221.209  Volume: 210.125
  Hydrophobic surface: 220.502  Hydrophilic surface: 203.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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MMs02141834
MAYBRIDGE-ZINC00151535