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ASINEX-ZINC04697374

 MMsINC code: MMs00360901
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)c1ccc(cc1)C1CC(CC)C(CC1)CCCCC
InChI:   InChI=1/C20H30O2/c1-3-5-6-7-16-10-13-19(14-15(16)4-2)17-8-11-18(12-9-17)20(21)22/h8-9,11-12,15-16,19H,3-7,10,13-14H2,1-2H3,(H,21,22)/t15-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -7.9088  SlogP: 5.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611879  Sterimol/B1: 2.67776  Sterimol/B2: 3.48341  Sterimol/B3: 4.07544
  Sterimol/B4: 7.48464  Sterimol/L: 19.1689 
 
 Surface and Volume Properties
  Accessible surface: 610.243  Positive charged surface: 432.116  Negative charged surface: 178.127  Volume: 330.5
  Hydrophobic surface: 468.407  Hydrophilic surface: 141.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00360902
ASINEX-ZINC04697374