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NCID-ZINC01596959

 MMsINC code: MMs02250896
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)CC(C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H20O2/c1-10(9-13(15)16)11-5-7-12(8-6-11)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -3.83247  SlogP: 3.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114478  Sterimol/B1: 2.19038  Sterimol/B2: 3.67894  Sterimol/B3: 3.92269
  Sterimol/B4: 5.37801  Sterimol/L: 14.2021 
 
 Surface and Volume Properties
  Accessible surface: 464.281  Positive charged surface: 297.313  Negative charged surface: 166.968  Volume: 237.375
  Hydrophobic surface: 302.182  Hydrophilic surface: 162.099
 
 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


MMs02250897
NCID-ZINC01596959