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PUBCHEM-ZINC06469391

 MMsINC code: MMs03750945
Type: Neutral
Formula: C19H28O4
SMILES:   OC1CC2C(C3C1(C)C(=O)CC3O)CCC1CC(=O)CCC12C
InChI:   InChI=1/C19H28O4/c1-18-6-5-11(20)7-10(18)3-4-12-13(18)8-15(22)19(2)16(23)9-14(21)17(12)19/h10,12-15,17,21-22H,3-9H2,1-2H3/t10-,12+,13-,14+,15-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.429 g/mol  logS: -2.69183  SlogP: 2.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162191  Sterimol/B1: 2.0431  Sterimol/B2: 4.56037  Sterimol/B3: 5.21329
  Sterimol/B4: 5.41106  Sterimol/L: 13.564 
 
 Surface and Volume Properties
  Accessible surface: 498.686  Positive charged surface: 337.358  Negative charged surface: 161.328  Volume: 311.125
  Hydrophobic surface: 306.812  Hydrophilic surface: 191.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.