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PUBCHEM-ZINC04825602

 MMsINC code: MMs03175984
Type: Neutral
Formula: C13H16O2
SMILES:   OC(=O)CCC1CCc2c(C1)cccc2
InChI:   InChI=1/C13H16O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-4,10H,5-9H2,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.21521  SlogP: 2.65624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051021  Sterimol/B1: 2.84395  Sterimol/B2: 3.15436  Sterimol/B3: 3.59728
  Sterimol/B4: 4.87716  Sterimol/L: 14.2181 
 
 Surface and Volume Properties
  Accessible surface: 426.324  Positive charged surface: 273.631  Negative charged surface: 152.692  Volume: 212.125
  Hydrophobic surface: 326.968  Hydrophilic surface: 99.356
 
 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


MMs03175985
PUBCHEM-ZINC04825602