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PUBCHEM-ZINC05275855

 MMsINC code: MMs03230114
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2CC(=O)CCC2(C2C(C3CC(O)CC3(CC2)C)C1)C
InChI:   InChI=1/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15-,16+,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.5154  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212463  Sterimol/B1: 2.22977  Sterimol/B2: 2.7967  Sterimol/B3: 6.16426
  Sterimol/B4: 6.58708  Sterimol/L: 13.0194 
 
 Surface and Volume Properties
  Accessible surface: 498.426  Positive charged surface: 359.598  Negative charged surface: 138.829  Volume: 307.375
  Hydrophobic surface: 328.804  Hydrophilic surface: 169.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.