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PUBCHEM-ZINC03628511

 MMsINC code: MMs03026655
Type: Neutral
Formula: C15H24O2
SMILES:   OC(=O)C(C)C=1CCC(CC=1)C1(CCCC1)C
InChI:   InChI=1/C15H24O2/c1-11(14(16)17)12-5-7-13(8-6-12)15(2)9-3-4-10-15/h5,11,13H,3-4,6-10H2,1-2H3,(H,16,17)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -4.74478  SlogP: 4.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133184  Sterimol/B1: 2.11213  Sterimol/B2: 3.10275  Sterimol/B3: 4.70681
  Sterimol/B4: 4.71076  Sterimol/L: 13.7378 
 
 Surface and Volume Properties
  Accessible surface: 465.114  Positive charged surface: 332.249  Negative charged surface: 132.866  Volume: 251.625
  Hydrophobic surface: 335.266  Hydrophilic surface: 129.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03026656
PUBCHEM-ZINC03628511