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PUBCHEM-ZINC00345873

 MMsINC code: MMs02660254
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)C(C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H18O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.6371  SlogP: 3.1722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135405  Sterimol/B1: 2.22785  Sterimol/B2: 3.72421  Sterimol/B3: 3.85748
  Sterimol/B4: 5.02991  Sterimol/L: 12.651 
 
 Surface and Volume Properties
  Accessible surface: 431.655  Positive charged surface: 278.194  Negative charged surface: 153.461  Volume: 220.375
  Hydrophobic surface: 273.756  Hydrophilic surface: 157.899
 
 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


MMs02660255
PUBCHEM-ZINC00345873