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PUBCHEM-ZINC01529892

 MMsINC code: MMs02813127
Type: Neutral
Formula: C11H14NO4P
SMILES:   P(OCCCc1c2c([nH]c1)cccc2)(O)(O)=O
InChI:   InChI=1/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-47.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.21 g/mol  logS: -1.49662  SlogP: 1.13957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052203  Sterimol/B1: 2.54556  Sterimol/B2: 3.09734  Sterimol/B3: 3.57883
  Sterimol/B4: 6.67706  Sterimol/L: 14.785 
 
 Surface and Volume Properties
  Accessible surface: 480.831  Positive charged surface: 275.622  Negative charged surface: 200.489  Volume: 225.375
  Hydrophobic surface: 278.552  Hydrophilic surface: 202.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813128
PUBCHEM-ZINC01529892