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NCID-ZINC04897223

 MMsINC code: MMs02414253
Type: Neutral
Formula: C18H36O2
SMILES:   OC(=O)C(C(CC(C)(C)C)C)CCC(CC(C)(C)C)C
InChI:   InChI=1/C18H36O2/c1-13(11-17(3,4)5)9-10-15(16(19)20)14(2)12-18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,20)/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.484 g/mol  logS: -7.21036  SlogP: 5.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722894  Sterimol/B1: 2.0458  Sterimol/B2: 4.04165  Sterimol/B3: 4.79103
  Sterimol/B4: 5.26454  Sterimol/L: 16.8934 
 
 Surface and Volume Properties
  Accessible surface: 569.766  Positive charged surface: 395.379  Negative charged surface: 174.386  Volume: 327.75
  Hydrophobic surface: 368.262  Hydrophilic surface: 201.504
 
 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


MMs02414254
NCID-ZINC04897223