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PUBCHEM-ZINC05783210

 MMsINC code: MMs03384213
Type: Ionized
Formula: C20H31O4-
SMILES:   O=C1CC(\C=C\C(O)CCCCC)C(=C1)CCCCCCC(=O)[O-]
InChI:   InChI=1/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b13-12+/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.464 g/mol  logS: -4.68347  SlogP: 3.0897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077003  Sterimol/B1: 3.08249  Sterimol/B2: 3.72095  Sterimol/B3: 4.5852
  Sterimol/B4: 9.94382  Sterimol/L: 17.2858 
 
 Surface and Volume Properties
  Accessible surface: 680.978  Positive charged surface: 461.773  Negative charged surface: 219.205  Volume: 359.5
  Hydrophobic surface: 463.566  Hydrophilic surface: 217.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03384212
PUBCHEM-ZINC05783210