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PUBCHEM-ZINC03871221

 MMsINC code: MMs03080302
Type: Neutral
Formula: C20H32O3
SMILES:   O1C(CC(=O)C2C3(C(C(CCC3)(C)C)C(O)CC12C)C)(C=C)C
InChI:   InChI=1/C20H32O3/c1-7-18(4)11-13(21)16-19(5)10-8-9-17(2,3)15(19)14(22)12-20(16,6)23-18/h7,14-16,22H,1,8-12H2,2-6H3/t14-,15+,16-,18-,19+,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -4.74508  SlogP: 3.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196609  Sterimol/B1: 2.39535  Sterimol/B2: 3.62423  Sterimol/B3: 5.5484
  Sterimol/B4: 5.55153  Sterimol/L: 13.049 
 
 Surface and Volume Properties
  Accessible surface: 510.888  Positive charged surface: 356.154  Negative charged surface: 154.733  Volume: 331.375
  Hydrophobic surface: 360.574  Hydrophilic surface: 150.314
 
 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.