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ACROSORGANICS-ZINC00395662

 MMsINC code: MMs00007489
Type: Neutral
Formula: C6H12O2
SMILES:   O1CCCCC1CO
InChI:   InChI=1/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.28479  SlogP: 0.5478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149647  Sterimol/B1: 2.56831  Sterimol/B2: 2.56963  Sterimol/B3: 3.22607
  Sterimol/B4: 4.84735  Sterimol/L: 9.77989 
 
 Surface and Volume Properties
  Accessible surface: 300.027  Positive charged surface: 248.808  Negative charged surface: 51.219  Volume: 123.75
  Hydrophobic surface: 238.591  Hydrophilic surface: 61.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.