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PUBCHEM-ZINC03033130

 MMsINC code: MMs02983451
Type: Neutral
Formula: C18H28O2
SMILES:   OC(=O)C(CCCCc1ccccc1)CCCCCC
InChI:   InChI=1/C18H28O2/c1-2-3-4-8-14-17(18(19)20)15-10-9-13-16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3,(H,19,20)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.42 g/mol  logS: -5.6212  SlogP: 5.07057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312662  Sterimol/B1: 3.26735  Sterimol/B2: 3.59294  Sterimol/B3: 3.60193
  Sterimol/B4: 5.34877  Sterimol/L: 20.8591 
 
 Surface and Volume Properties
  Accessible surface: 608.564  Positive charged surface: 432.618  Negative charged surface: 175.946  Volume: 308.25
  Hydrophobic surface: 512.463  Hydrophilic surface: 96.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02983452
PUBCHEM-ZINC03033130