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MDPI-ZINC03846241

 MMsINC code: MMs02179697
Type: Neutral
Formula: C17H20O
SMILES:   OC(CCCc1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C17H20O/c1-17(18,16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-7,9-10,12-13,18H,8,11,14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.346 g/mol  logS: -4.02947  SlogP: 4.22847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08149  Sterimol/B1: 2.09061  Sterimol/B2: 3.41215  Sterimol/B3: 4.3393
  Sterimol/B4: 5.31642  Sterimol/L: 16.4059 
 
 Surface and Volume Properties
  Accessible surface: 509.69  Positive charged surface: 301.875  Negative charged surface: 207.815  Volume: 264.375
  Hydrophobic surface: 460.671  Hydrophilic surface: 49.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.