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NCID-ZINC01561170

 MMsINC code: MMs02223392
Type: Neutral
Formula: C7H15O3P
SMILES:   P1(OCC(CO1)C(C)(C)C)O
InChI:   InChI=1/C7H15O3P/c1-7(2,3)6-4-9-11(8)10-5-6/h6,8H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.168 g/mol  logS: -1.76828  SlogP: 1.9147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2276  Sterimol/B1: 1.969  Sterimol/B2: 3.65887  Sterimol/B3: 3.67316
  Sterimol/B4: 4.7292  Sterimol/L: 10.8747 
 
 Surface and Volume Properties
  Accessible surface: 347.227  Positive charged surface: 248.875  Negative charged surface: 98.3523  Volume: 167.875
  Hydrophobic surface: 184.625  Hydrophilic surface: 162.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.