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PUBCHEM-ZINC05821032

 MMsINC code: MMs03400055
Type: Neutral
Formula: C20H32O4
SMILES:   O1C(\C=C\C2C(C\C=C\CCCC1=O)C(O)CC2O)CCCCC
InChI:   InChI=1/C20H32O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4+,13-12+/t15-,16+,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -3.17315  SlogP: 3.5228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904974  Sterimol/B1: 2.54051  Sterimol/B2: 3.74789  Sterimol/B3: 5.01362
  Sterimol/B4: 8.07011  Sterimol/L: 16.6436 
 
 Surface and Volume Properties
  Accessible surface: 619.412  Positive charged surface: 475.016  Negative charged surface: 144.396  Volume: 355.625
  Hydrophobic surface: 451.453  Hydrophilic surface: 167.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.