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NCID-ZINC01630023

 MMsINC code: MMs02275347
Type: Neutral
Formula: C6H13O4P
SMILES:   P1(OCC(CO1)(C)C)(OC)=O
InChI:   InChI=1/C6H13O4P/c1-6(2)4-9-11(7,8-3)10-5-6/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.94568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.14 g/mol  logS: -0.62009  SlogP: 0.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168681  Sterimol/B1: 3.21018  Sterimol/B2: 3.66747  Sterimol/B3: 3.7559
  Sterimol/B4: 3.82502  Sterimol/L: 11.165 
 
 Surface and Volume Properties
  Accessible surface: 351.865  Positive charged surface: 258.681  Negative charged surface: 93.1847  Volume: 159.5
  Hydrophobic surface: 254.834  Hydrophilic surface: 97.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.