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PUBCHEM-ZINC06200139

 MMsINC code: MMs03607559
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CC2CCC3C4CCC(CC(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H34O3/c1-20-9-7-15(22)11-13(20)3-5-16-17-6-4-14(12-19(23)24)21(17,2)10-8-18(16)20/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15+,16-,17+,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -6.68975  SlogP: 4.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131351  Sterimol/B1: 2.02009  Sterimol/B2: 3.36427  Sterimol/B3: 5.18039
  Sterimol/B4: 6.19279  Sterimol/L: 16.1791 
 
 Surface and Volume Properties
  Accessible surface: 543.986  Positive charged surface: 404.281  Negative charged surface: 139.705  Volume: 341.125
  Hydrophobic surface: 380.987  Hydrophilic surface: 162.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03607560
PUBCHEM-ZINC06200139