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NCID-ZINC01756504

 MMsINC code: MMs02364929
Type: Neutral
Formula: C7H13O3P
SMILES:   P(OCC)(OCC)(=O)CC#C
InChI:   InChI=1/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h1H,5-7H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.152 g/mol  logS: -1.18445  SlogP: 0.815508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306799  Sterimol/B1: 2.54407  Sterimol/B2: 3.54657  Sterimol/B3: 4.76478
  Sterimol/B4: 6.82463  Sterimol/L: 10.4861 
 
 Surface and Volume Properties
  Accessible surface: 406.698  Positive charged surface: 254.45  Negative charged surface: 152.248  Volume: 175
  Hydrophobic surface: 308.608  Hydrophilic surface: 98.09
 
 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.