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MDPI-ZINC03844230

 MMsINC code: MMs02177478
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)c1cc2c(cc1)C(CC2(C)C)(C)C
InChI:   InChI=1/C14H18O2/c1-13(2)8-14(3,4)11-7-9(12(15)16)5-6-10(11)13/h5-7H,8H2,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -4.77618  SlogP: 3.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191521  Sterimol/B1: 2.20719  Sterimol/B2: 3.22501  Sterimol/B3: 4.87271
  Sterimol/B4: 5.909  Sterimol/L: 11.9133 
 
 Surface and Volume Properties
  Accessible surface: 430.559  Positive charged surface: 272.248  Negative charged surface: 158.312  Volume: 228.75
  Hydrophobic surface: 264.907  Hydrophilic surface: 165.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02177479
MDPI-ZINC03844230