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PUBCHEM-ZINC04789860

 MMsINC code: MMs03171635
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)CCC(CC)(C)c1ccccc1
InChI:   InChI=1/C13H18O2/c1-3-13(2,10-9-12(14)15)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,14,15)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.35855  SlogP: 3.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212625  Sterimol/B1: 2.25247  Sterimol/B2: 2.90277  Sterimol/B3: 5.46662
  Sterimol/B4: 6.09487  Sterimol/L: 13.1023 
 
 Surface and Volume Properties
  Accessible surface: 421.588  Positive charged surface: 255.268  Negative charged surface: 166.32  Volume: 218.75
  Hydrophobic surface: 288.231  Hydrophilic surface: 133.357
 
 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


MMs03171636
PUBCHEM-ZINC04789860