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PUBCHEM-ZINC05820496

 MMsINC code: MMs03399478
Type: Neutral
Formula: C18H32O3
SMILES:   O1C(CCCCCC)C1\C=C\CCCCCCCC(O)=O
InChI:   InChI=1/C18H32O3/c1-2-3-4-10-13-16-17(21-16)14-11-8-6-5-7-9-12-15-18(19)20/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,19,20)/b14-11+/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.74754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.451 g/mol  logS: -5.31348  SlogP: 5.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294555  Sterimol/B1: 2.4869  Sterimol/B2: 2.99365  Sterimol/B3: 3.25605
  Sterimol/B4: 10.126  Sterimol/L: 19.6289 
 
 Surface and Volume Properties
  Accessible surface: 676.569  Positive charged surface: 507.688  Negative charged surface: 168.881  Volume: 334.125
  Hydrophobic surface: 519.402  Hydrophilic surface: 157.167
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399479
PUBCHEM-ZINC05820496