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MDPI-ZINC03846018

 MMsINC code: MMs02179450
Type: Neutral
Formula: C17H22O2
SMILES:   OC(=O)C1(CCC(\C=C/c2ccccc2)C1(C)C)C
InChI:   InChI=1/C17H22O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,18,19)/b10-9-/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -4.61322  SlogP: 4.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187082  Sterimol/B1: 2.17812  Sterimol/B2: 3.07999  Sterimol/B3: 5.33327
  Sterimol/B4: 5.65522  Sterimol/L: 13.729 
 
 Surface and Volume Properties
  Accessible surface: 467.424  Positive charged surface: 288.935  Negative charged surface: 178.489  Volume: 267.5
  Hydrophobic surface: 354.678  Hydrophilic surface: 112.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02179451
MDPI-ZINC03846018