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PUBCHEM-ZINC05978231

 MMsINC code: MMs03473580
Type: Neutral
Formula: C20H32O3
SMILES:   O1C(CCCCC)C1C\C=C\C\C=C\C\C=C/CCCC(O)=O
InChI:   InChI=1/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7-,13-10+/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -5.58893  SlogP: 5.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307146  Sterimol/B1: 2.19358  Sterimol/B2: 2.6548  Sterimol/B3: 4.84843
  Sterimol/B4: 7.51947  Sterimol/L: 24.3828 
 
 Surface and Volume Properties
  Accessible surface: 727.764  Positive charged surface: 524.523  Negative charged surface: 203.241  Volume: 360.25
  Hydrophobic surface: 516.888  Hydrophilic surface: 210.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03473581
PUBCHEM-ZINC05978231