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PUBCHEM-ZINC05551039

 MMsINC code: MMs03304668
Type: Neutral
Formula: C20H36O4
SMILES:   O=C1CCC(CCC(O)CCCCC)C1CCCCCCC(O)=O
InChI:   InChI=1/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.504 g/mol  logS: -4.08983  SlogP: 4.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025482  Sterimol/B1: 2.3564  Sterimol/B2: 2.74679  Sterimol/B3: 3.84879
  Sterimol/B4: 7.98118  Sterimol/L: 24.1877 
 
 Surface and Volume Properties
  Accessible surface: 700.643  Positive charged surface: 526.955  Negative charged surface: 173.687  Volume: 369.625
  Hydrophobic surface: 505.372  Hydrophilic surface: 195.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03304669
PUBCHEM-ZINC05551039