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PUBCHEM-ZINC06071599

 MMsINC code: MMs03524423
Type: Neutral
Formula: C9H13O5P
SMILES:   P(OCCOc1cc(ccc1)C)(O)(O)=O
InChI:   InChI=1/C9H13O5P/c1-8-3-2-4-9(7-8)13-5-6-14-15(10,11)12/h2-4,7H,5-6H2,1H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.172 g/mol  logS: -1.49422  SlogP: 0.41292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460726  Sterimol/B1: 2.17918  Sterimol/B2: 3.0812  Sterimol/B3: 3.17863
  Sterimol/B4: 5.8993  Sterimol/L: 14.1405 
 
 Surface and Volume Properties
  Accessible surface: 456.802  Positive charged surface: 267.518  Negative charged surface: 189.285  Volume: 201
  Hydrophobic surface: 297.156  Hydrophilic surface: 159.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03524424
PUBCHEM-ZINC06071599