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PUBCHEM-ZINC05767445

 MMsINC code: MMs03380206
Type: Neutral
Formula: C17H24O4
SMILES:   O1CC12C1OC3C=C(CCC3(C)C2(CC1OC(=O)C)C)C
InChI:   InChI=1/C17H24O4/c1-10-5-6-15(3)13(7-10)21-14-12(20-11(2)18)8-16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.87804  SlogP: 2.6109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264237  Sterimol/B1: 2.60985  Sterimol/B2: 3.42941  Sterimol/B3: 4.55161
  Sterimol/B4: 8.11766  Sterimol/L: 11.9649 
 
 Surface and Volume Properties
  Accessible surface: 493.931  Positive charged surface: 314.801  Negative charged surface: 179.13  Volume: 287.375
  Hydrophobic surface: 387.622  Hydrophilic surface: 106.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.