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PUBCHEM-ZINC06592213

 MMsINC code: MMs03811009
Type: Neutral
Formula: C20H32O4
SMILES:   O=C1CC=C(\C=C\C(O)CCCCC)C1CCCCCCC(O)=O
InChI:   InChI=1/C20H32O4/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/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -4.42942  SlogP: 4.4244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561036  Sterimol/B1: 2.61112  Sterimol/B2: 3.28483  Sterimol/B3: 4.86388
  Sterimol/B4: 11.5674  Sterimol/L: 16.9478 
 
 Surface and Volume Properties
  Accessible surface: 682.477  Positive charged surface: 493.743  Negative charged surface: 188.734  Volume: 358.75
  Hydrophobic surface: 460.723  Hydrophilic surface: 221.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03811010
PUBCHEM-ZINC06592213