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CHEMBLOCK-ZINC06645919

 MMsINC code: MMs00581229
Type: Ionized
Formula: C18H17O6P-2
SMILES:   P(O)(=O)(C(Cc1ccccc1)C(=O)[O-])C(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C18H19O6P/c19-17(20)15(11-13-7-3-1-4-8-13)25(23,24)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.11131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.302 g/mol  logS: -3.18296  SlogP: -1.09106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970748  Sterimol/B1: 2.59974  Sterimol/B2: 3.60631  Sterimol/B3: 4.77395
  Sterimol/B4: 6.43412  Sterimol/L: 16.5725 
 
 Surface and Volume Properties
  Accessible surface: 560.349  Positive charged surface: 262.767  Negative charged surface: 297.582  Volume: 322.5
  Hydrophobic surface: 398.858  Hydrophilic surface: 161.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00581228
CHEMBLOCK-ZINC06645919