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PUBCHEM-ZINC03161085

 MMsINC code: MMs03003421
Type: Neutral
Formula: C13H21O3P
SMILES:   P(OC(C)C)(OC(C)C)(=O)c1cc(ccc1)C
InChI:   InChI=1/C13H21O3P/c1-10(2)15-17(14,16-11(3)4)13-8-6-7-12(5)9-13/h6-11H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -3.218  SlogP: 2.59322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114299  Sterimol/B1: 3.53694  Sterimol/B2: 3.69398  Sterimol/B3: 4.30198
  Sterimol/B4: 6.0057  Sterimol/L: 13.1371 
 
 Surface and Volume Properties
  Accessible surface: 505.199  Positive charged surface: 310.712  Negative charged surface: 194.487  Volume: 260.375
  Hydrophobic surface: 401.381  Hydrophilic surface: 103.818
 
 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.