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PUBCHEM-ZINC01442750

 MMsINC code: MMs02806082
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)CC1CCCC1C
InChI:   InChI=1/C8H14O2/c1-6-3-2-4-7(6)5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -2.26957  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164388  Sterimol/B1: 2.2432  Sterimol/B2: 2.50306  Sterimol/B3: 3.45689
  Sterimol/B4: 5.93331  Sterimol/L: 10.4481 
 
 Surface and Volume Properties
  Accessible surface: 333.696  Positive charged surface: 240.924  Negative charged surface: 92.7716  Volume: 151
  Hydrophobic surface: 223.614  Hydrophilic surface: 110.082
 
 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


MMs02806083
PUBCHEM-ZINC01442750