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ANALYTICONDISCOVERY-ZINC04222620

 MMsINC code: MMs00031092
Type: Neutral
Formula: C18H26O3
SMILES:   O(CCC)c1cc(c2c(CC(CC2)C(C(O)=O)C)c1C)C
InChI:   InChI=1/C18H26O3/c1-5-8-21-17-9-11(2)15-7-6-14(12(3)18(19)20)10-16(15)13(17)4/h9,12,14H,5-8,10H2,1-4H3,(H,19,20)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -4.11551  SlogP: 3.91778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326732  Sterimol/B1: 2.7386  Sterimol/B2: 3.29255  Sterimol/B3: 4.34333
  Sterimol/B4: 5.8897  Sterimol/L: 16.9549 
 
 Surface and Volume Properties
  Accessible surface: 561.78  Positive charged surface: 394.758  Negative charged surface: 167.023  Volume: 303.625
  Hydrophobic surface: 437.523  Hydrophilic surface: 124.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00031093
ANALYTICONDISCOVERY-ZINC04222620