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ACROSORGANICS-ZINC01687319

 MMsINC code: MMs00010955
Type: Neutral
Formula: C5H12O2
SMILES:   OCCCCCO
InChI:   InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.68399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: 0.20923  SlogP: 0.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694112  Sterimol/B1: 2.11445  Sterimol/B2: 2.375  Sterimol/B3: 2.37597
  Sterimol/B4: 2.99822  Sterimol/L: 11.6074 
 
 Surface and Volume Properties
  Accessible surface: 305.78  Positive charged surface: 249.217  Negative charged surface: 56.5635  Volume: 117
  Hydrophobic surface: 197.135  Hydrophilic surface: 108.645
 
 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.