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CHEMBRIDGE-ZINC04956397

 MMsINC code: MMs00815314
Type: Neutral
Formula: C11H18O3
SMILES:   O1CCC(CC2CCCCC2O)C1=O
InChI:   InChI=1/C11H18O3/c12-10-4-2-1-3-8(10)7-9-5-6-14-11(9)13/h8-10,12H,1-7H2/t8-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.45073  SlogP: 1.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166831  Sterimol/B1: 2.1223  Sterimol/B2: 3.23219  Sterimol/B3: 3.91816
  Sterimol/B4: 5.40086  Sterimol/L: 11.5349 
 
 Surface and Volume Properties
  Accessible surface: 398.524  Positive charged surface: 300.386  Negative charged surface: 98.1378  Volume: 199
  Hydrophobic surface: 297.263  Hydrophilic surface: 101.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.