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PUBCHEM-ZINC02032365

 MMsINC code: MMs02859343
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)CC(C)c1cc(C)c(C)c(C)c1C
InChI:   InChI=1/C14H20O2/c1-8-6-13(9(2)7-14(15)16)12(5)11(4)10(8)3/h6,9H,7H2,1-5H3,(H,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -3.70857  SlogP: 3.49848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115306  Sterimol/B1: 2.16993  Sterimol/B2: 3.40446  Sterimol/B3: 4.05967
  Sterimol/B4: 7.48428  Sterimol/L: 12.988 
 
 Surface and Volume Properties
  Accessible surface: 450.987  Positive charged surface: 282.83  Negative charged surface: 168.157  Volume: 234.5
  Hydrophobic surface: 342.67  Hydrophilic surface: 108.317
 
 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


MMs02859344
PUBCHEM-ZINC02032365