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PUBCHEM-ZINC03122162

 MMsINC code: MMs02996752
Type: Neutral
Formula: C10H13O6P
SMILES:   P1(OCCOc2cc(OCCO1)ccc2)(O)=O
InChI:   InChI=1/C10H13O6P/c11-17(12)15-6-4-13-9-2-1-3-10(8-9)14-5-7-16-17/h1-3,8H,4-7H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.472 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: 0.104094  Sterimol/B1: 2.83501  Sterimol/B2: 3.20811  Sterimol/B3: 4.98677
  Sterimol/B4: 5.39207  Sterimol/L: 12.1776 
 
 Surface and Volume Properties
  Accessible surface: 422.973  Positive charged surface: 270.86  Negative charged surface: 152.113  Volume: 213.75
  Hydrophobic surface: 293.383  Hydrophilic surface: 129.59
 
 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


MMs02996753
PUBCHEM-ZINC03122162