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ASINEX-ZINC04904130

 MMsINC code: MMs00400234
Type: Neutral
Formula: C18H26O4
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1OC)CC(O)=O
InChI:   InChI=1/C18H26O4/c1-18(2)12-14(8-9-22-18)15(11-17(19)20)10-13-6-4-5-7-16(13)21-3/h4-7,14-15H,8-12H2,1-3H3,(H,19,20)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.402 g/mol  logS: -2.85015  SlogP: 3.53377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182983  Sterimol/B1: 2.39431  Sterimol/B2: 4.72194  Sterimol/B3: 5.41477
  Sterimol/B4: 6.73066  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 547.794  Positive charged surface: 390.34  Negative charged surface: 157.455  Volume: 310
  Hydrophobic surface: 417.861  Hydrophilic surface: 129.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00400235
ASINEX-ZINC04904130