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OAKWOOD-ZINC02391915

 MMsINC code: MMs02543705
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)CCC1CC1
InChI:   InChI=1/C6H10O2/c7-6(8)4-3-5-1-2-5/h5H,1-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.92567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -1.23913  SlogP: 1.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110871  Sterimol/B1: 2.32057  Sterimol/B2: 2.60032  Sterimol/B3: 3.35488
  Sterimol/B4: 3.6114  Sterimol/L: 10.5899 
 
 Surface and Volume Properties
  Accessible surface: 306.633  Positive charged surface: 206.484  Negative charged surface: 100.149  Volume: 120.125
  Hydrophobic surface: 167.81  Hydrophilic surface: 138.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02543706
OAKWOOD-ZINC02391915