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NCID-ZINC01585250

 MMsINC code: MMs02241655
Type: Neutral
Formula: C17H19N2O6P
SMILES:   P(O)(=O)(NC(Cc1ccccc1)C(O)=O)NC(OCc1ccccc1)=O
InChI:   InChI=1/C17H19N2O6P/c20-16(21)15(11-13-7-3-1-4-8-13)18-26(23,24)19-17(22)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,20,21)(H3,18,19,22,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.321 g/mol  logS: -2.66335  SlogP: 1.49487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541857  Sterimol/B1: 2.52392  Sterimol/B2: 3.50767  Sterimol/B3: 3.77125
  Sterimol/B4: 9.21657  Sterimol/L: 16.9506 
 
 Surface and Volume Properties
  Accessible surface: 637.327  Positive charged surface: 362.912  Negative charged surface: 274.415  Volume: 334.125
  Hydrophobic surface: 427.969  Hydrophilic surface: 209.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02241656
NCID-ZINC01585250