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PUBCHEM-ZINC05514220

 MMsINC code: MMs03293870
Type: Neutral
Formula: C5H12O2
SMILES:   O(CCCC)CO
InChI:   InChI=1/C5H12O2/c1-2-3-4-7-5-6/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.34532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.28034  SlogP: 0.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758516  Sterimol/B1: 2.61385  Sterimol/B2: 2.85305  Sterimol/B3: 2.96009
  Sterimol/B4: 3.01291  Sterimol/L: 11.0331 
 
 Surface and Volume Properties
  Accessible surface: 308.833  Positive charged surface: 245.529  Negative charged surface: 63.3039  Volume: 117.75
  Hydrophobic surface: 204.971  Hydrophilic surface: 103.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.