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PUBCHEM-ZINC06500061

 MMsINC code: MMs03769512
Type: Neutral
Formula: C20H32O3
SMILES:   O1C2CC3(C(CCC4(OC4CCC12C)C)C(=CC3)C(O)(C)C)C
InChI:   InChI=1/C20H32O3/c1-17(2,21)13-6-9-18(3)12-16-20(5,23-16)11-8-15-19(4,22-15)10-7-14(13)18/h6,14-16,21H,7-12H2,1-5H3/t14-,15+,16+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.64514  SlogP: 3.989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.377837  Sterimol/B1: 2.2371  Sterimol/B2: 3.01075  Sterimol/B3: 6.17442
  Sterimol/B4: 7.49735  Sterimol/L: 12.2827 
 
 Surface and Volume Properties
  Accessible surface: 524.206  Positive charged surface: 347.393  Negative charged surface: 176.813  Volume: 345.125
  Hydrophobic surface: 398.517  Hydrophilic surface: 125.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.