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NCID-ZINC01709927

 MMsINC code: MMs02337217
Type: Neutral
Formula: C6H10O2
SMILES:   OCCC#CCCO
InChI:   InChI=1/C6H10O2/c7-5-3-1-2-4-6-8/h7-8H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: 0.12246  SlogP: -0.245392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401793  Sterimol/B1: 2.09964  Sterimol/B2: 2.3752  Sterimol/B3: 2.37524
  Sterimol/B4: 3.70396  Sterimol/L: 12.515 
 
 Surface and Volume Properties
  Accessible surface: 332.7  Positive charged surface: 258.1  Negative charged surface: 74.6002  Volume: 124.125
  Hydrophobic surface: 192.077  Hydrophilic surface: 140.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.