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ENAMINE-ZINC03218491

 MMsINC code: MMs01311856
Type: Neutral
Formula: C18H28O3
SMILES:   OC(CCCC)C#CC#CCCCCCCCCC(O)=O
InChI:   InChI=1/C18H28O3/c1-2-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21/h17,19H,2-7,9,11,13-14,16H2,1H3,(H,20,21)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.552309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -5.6549  SlogP: 3.74972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104783  Sterimol/B1: 2.47088  Sterimol/B2: 3.39321  Sterimol/B3: 3.73373
  Sterimol/B4: 3.83665  Sterimol/L: 26.2487 
 
 Surface and Volume Properties
  Accessible surface: 683.145  Positive charged surface: 481.279  Negative charged surface: 153.365  Volume: 327
  Hydrophobic surface: 487.509  Hydrophilic surface: 195.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01311857
ENAMINE-ZINC03218491