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NCID-ZINC01760954

 MMsINC code: MMs02367233
Type: Neutral
Formula: C7H12O3
SMILES:   O(CC(O)CO)CC#CC
InChI:   InChI=1/C7H12O3/c1-2-3-4-10-6-7(9)5-8/h7-9H,4-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.57715  SlogP: -0.620492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511384  Sterimol/B1: 2.47886  Sterimol/B2: 2.63485  Sterimol/B3: 3.23037
  Sterimol/B4: 4.00327  Sterimol/L: 13.8789 
 
 Surface and Volume Properties
  Accessible surface: 383.802  Positive charged surface: 260.185  Negative charged surface: 123.617  Volume: 152
  Hydrophobic surface: 218.029  Hydrophilic surface: 165.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.