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NCID-ZINC01656856

 MMsINC code: MMs02295123
Type: Ionized
Formula: C18H22O6P-
SMILES:   P(OC)(OC)(=O)C(O)(C([O-])C(OC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H22O6P/c1-22-16(14-10-6-4-7-11-14)17(19)18(20,25(21,23-2)24-3)15-12-8-5-9-13-15/h4-13,16-17,20H,1-3H3/q-1/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.342 g/mol  logS: -3.01222  SlogP: 2.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3015  Sterimol/B1: 2.47755  Sterimol/B2: 4.98031  Sterimol/B3: 5.0339
  Sterimol/B4: 7.65685  Sterimol/L: 14.3588 
 
 Surface and Volume Properties
  Accessible surface: 585.164  Positive charged surface: 383.442  Negative charged surface: 201.722  Volume: 344.25
  Hydrophobic surface: 528.977  Hydrophilic surface: 56.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02295122
NCID-ZINC01656856