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ALFAAESAR-ZINC01687161

 MMsINC code: MMs00021854
Type: Neutral
Formula: C10H15O3P
SMILES:   P(OCC)(OCC)(=O)c1ccccc1
InChI:   InChI=1/C10H15O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.201 g/mol  logS: -2.08966  SlogP: 1.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813386  Sterimol/B1: 2.25864  Sterimol/B2: 3.05929  Sterimol/B3: 4.15462
  Sterimol/B4: 8.19736  Sterimol/L: 11.9811 
 
 Surface and Volume Properties
  Accessible surface: 445.635  Positive charged surface: 274.79  Negative charged surface: 170.845  Volume: 206.75
  Hydrophobic surface: 366.324  Hydrophilic surface: 79.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.