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CHEMDIV-ZINC00225803

 MMsINC code: MMs00844472
Type: Neutral
Formula: C12H18O2
SMILES:   O=C1CCC(CC1)C1CCC(=O)CC1
InChI:   InChI=1/C12H18O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -1.66524  SlogP: 2.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992222  Sterimol/B1: 2.37201  Sterimol/B2: 2.57428  Sterimol/B3: 3.18259
  Sterimol/B4: 4.87564  Sterimol/L: 12.7443 
 
 Surface and Volume Properties
  Accessible surface: 390.825  Positive charged surface: 267.864  Negative charged surface: 122.961  Volume: 202.125
  Hydrophobic surface: 301.79  Hydrophilic surface: 89.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.