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ASINEX-ZINC02007425

 MMsINC code: MMs00260494
Type: Neutral
Formula: C8H17O4P
SMILES:   P1(OC(CC1(O)C)(C)C)(OCC)=O
InChI:   InChI=1/C8H17O4P/c1-5-11-13(10)8(4,9)6-7(2,3)12-13/h9H,5-6H2,1-4H3/t8-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -1.12425  SlogP: 1.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181706  Sterimol/B1: 3.28531  Sterimol/B2: 3.96183  Sterimol/B3: 3.98119
  Sterimol/B4: 4.97147  Sterimol/L: 11.448 
 
 Surface and Volume Properties
  Accessible surface: 405.806  Positive charged surface: 277.653  Negative charged surface: 128.153  Volume: 193
  Hydrophobic surface: 261.284  Hydrophilic surface: 144.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.