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PUBCHEM-ZINC05973276

 MMsINC code: MMs03468787
Type: Neutral
Formula: C20H34O5
SMILES:   OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/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)=40.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.487 g/mol  logS: -3.03634  SlogP: 3.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478283  Sterimol/B1: 3.53543  Sterimol/B2: 3.75035  Sterimol/B3: 4.64765
  Sterimol/B4: 8.61258  Sterimol/L: 20.4138 
 
 Surface and Volume Properties
  Accessible surface: 717.88  Positive charged surface: 537.857  Negative charged surface: 180.024  Volume: 375.625
  Hydrophobic surface: 450.541  Hydrophilic surface: 267.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03468788
PUBCHEM-ZINC05973276