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NCID-ZINC01758766

 MMsINC code: MMs02366134
Type: Neutral
Formula: C6H12O2
SMILES:   OC1(CCCC1O)C
InChI:   InChI=1/C6H12O2/c1-6(8)4-2-3-5(6)7/h5,7-8H,2-4H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.26682  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356305  Sterimol/B1: 2.56286  Sterimol/B2: 3.83011  Sterimol/B3: 3.91151
  Sterimol/B4: 3.91295  Sterimol/L: 8.11557 
 
 Surface and Volume Properties
  Accessible surface: 297.571  Positive charged surface: 222.273  Negative charged surface: 75.2977  Volume: 121.375
  Hydrophobic surface: 194.679  Hydrophilic surface: 102.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.