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PUBCHEM-ZINC04097121

 MMsINC code: MMs03090271
Type: Neutral
Formula: C20H34O5
SMILES:   OC1CC(=O)C(\C=C\C(O)CCCCC)C1CCCCCCC(O)=O
InChI:   InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.487 g/mol  logS: -3.7878  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273656  Sterimol/B1: 2.94793  Sterimol/B2: 3.11444  Sterimol/B3: 3.93625
  Sterimol/B4: 8.01451  Sterimol/L: 23.6139 
 
 Surface and Volume Properties
  Accessible surface: 714.349  Positive charged surface: 527.16  Negative charged surface: 187.189  Volume: 369.875
  Hydrophobic surface: 469.048  Hydrophilic surface: 245.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03090272
PUBCHEM-ZINC04097121