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ENAMINE-ZINC02317095

MMsINC code: MMs01249830

Type: Neutral
Formula: C10H13O6P
SMILES:   P1(OCCOc2c(OCCO1)cccc2)(O)=O
InChI:   InChI=1/C10H13O6P/c11-17(12)15-7-5-13-9-3-1-2-4-10(9)14-6-8-16-17/h1-4H,5-8H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.182 g/mol  logS: -1.5647  SlogP: 0.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527343  Sterimol/B1: 2.68127  Sterimol/B2: 3.25647  Sterimol/B3: 4.12925
  Sterimol/B4: 5.26206  Sterimol/L: 13.0062 
 
 Surface and Volume Properties
  Accessible surface: 423.314  Positive charged surface: 273.034  Negative charged surface: 150.28  Volume: 217.5
  Hydrophobic surface: 307.622  Hydrophilic surface: 115.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01249831
ENAMINE-ZINC02317095