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PUBCHEM-ZINC03643906

 MMsINC code: MMs03032347
Type: Neutral
Formula: C16H20O2
SMILES:   OC(=O)C1CCc2c1ccc(c2)C1CCCCC1
InChI:   InChI=1/C16H20O2/c17-16(18)15-9-7-13-10-12(6-8-14(13)15)11-4-2-1-3-5-11/h6,8,10-11,15H,1-5,7,9H2,(H,17,18)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.334 g/mol  logS: -4.93738  SlogP: 3.84867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964453  Sterimol/B1: 2.48131  Sterimol/B2: 3.52811  Sterimol/B3: 4.20166
  Sterimol/B4: 5.12773  Sterimol/L: 14.114 
 
 Surface and Volume Properties
  Accessible surface: 471.502  Positive charged surface: 340.414  Negative charged surface: 131.088  Volume: 250.875
  Hydrophobic surface: 387.574  Hydrophilic surface: 83.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03032348
PUBCHEM-ZINC03643906