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PUBCHEM-ZINC05783390

 MMsINC code: MMs03384284
Type: Neutral
Formula: C18H34O2
SMILES:   OC(=O)C(CCCCCCCCCC=C)CCCCC
InChI:   InChI=1/C18H34O2/c1-3-5-7-8-9-10-11-12-14-16-17(18(19)20)15-13-6-4-2/h3,17H,1,4-16H2,2H3,(H,19,20)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.468 g/mol  logS: -6.85776  SlogP: 5.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177173  Sterimol/B1: 2.52795  Sterimol/B2: 2.94173  Sterimol/B3: 3.00942
  Sterimol/B4: 5.35746  Sterimol/L: 24.3804 
 
 Surface and Volume Properties
  Accessible surface: 669.432  Positive charged surface: 517.064  Negative charged surface: 152.369  Volume: 333.375
  Hydrophobic surface: 521.575  Hydrophilic surface: 147.857
 
 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


MMs03384285
PUBCHEM-ZINC05783390