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ACROSORGANICS-ZINC00113398

 MMsINC code: MMs00004044
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.6371  SlogP: 3.07317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113422  Sterimol/B1: 3.1528  Sterimol/B2: 3.21664  Sterimol/B3: 3.86362
  Sterimol/B4: 3.95183  Sterimol/L: 13.3009 
 
 Surface and Volume Properties
  Accessible surface: 437.549  Positive charged surface: 288.794  Negative charged surface: 148.755  Volume: 221.875
  Hydrophobic surface: 293.515  Hydrophilic surface: 144.034
 
 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


MMs00004045
ACROSORGANICS-ZINC00113398