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NCID-ZINC01756705

 MMsINC code: MMs02365028
Type: Neutral
Formula: C7H12O2
SMILES:   OCCCC#CCCO
InChI:   InChI=1/C7H12O2/c8-6-4-2-1-3-5-7-9/h8-9H,2,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.06382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.07931  SlogP: 0.144708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345739  Sterimol/B1: 2.37506  Sterimol/B2: 2.37559  Sterimol/B3: 2.51919
  Sterimol/B4: 3.23979  Sterimol/L: 13.7719 
 
 Surface and Volume Properties
  Accessible surface: 363.167  Positive charged surface: 284.198  Negative charged surface: 78.9696  Volume: 142.75
  Hydrophobic surface: 223.534  Hydrophilic surface: 139.633
 
 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.