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PUBCHEM-ZINC03874274

 MMsINC code: MMs03082224
Type: Neutral
Formula: C18H20O3
SMILES:   OC(C#CC#CC#CC#CCCCCCCCC(O)=O)C
InChI:   InChI=1/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=4.21382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -5.76395  SlogP: 2.19613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0075181  Sterimol/B1: 2.47678  Sterimol/B2: 2.82801  Sterimol/B3: 4.1085
  Sterimol/B4: 4.57009  Sterimol/L: 25.8459 
 
 Surface and Volume Properties
  Accessible surface: 674.137  Positive charged surface: 372.465  Negative charged surface: 141.276  Volume: 308.625
  Hydrophobic surface: 472.515  Hydrophilic surface: 201.622
 
 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


MMs03082225
PUBCHEM-ZINC03874274