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PUBCHEM-ZINC05998302

 MMsINC code: MMs03482343
Type: Neutral
Formula: C6H12O2
SMILES:   O(C)C1CCCC1O
InChI:   InChI=1/C6H12O2/c1-8-6-4-2-3-5(6)7/h5-7H,2-4H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.28479  SlogP: 0.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1606  Sterimol/B1: 2.66059  Sterimol/B2: 2.99221  Sterimol/B3: 3.71287
  Sterimol/B4: 4.04702  Sterimol/L: 9.35786 
 
 Surface and Volume Properties
  Accessible surface: 305.087  Positive charged surface: 260.063  Negative charged surface: 45.0243  Volume: 124.375
  Hydrophobic surface: 251.939  Hydrophilic surface: 53.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.