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PUBCHEM-ZINC06415654

 MMsINC code: MMs03716703
Type: Neutral
Formula: C19H30O3
SMILES:   OC12C(C3CCC(O)C3(CC1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C19H30O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h12,14-16,21-22H,3-11H2,1-2H3/t12-,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)=138.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.38704  SlogP: 3.074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195863  Sterimol/B1: 2.44918  Sterimol/B2: 2.77615  Sterimol/B3: 4.92508
  Sterimol/B4: 6.10589  Sterimol/L: 12.8699 
 
 Surface and Volume Properties
  Accessible surface: 479.624  Positive charged surface: 352.011  Negative charged surface: 127.612  Volume: 306.75
  Hydrophobic surface: 355.829  Hydrophilic surface: 123.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.