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NCID-ZINC05492568

 MMsINC code: MMs02466047
Type: Neutral
Formula: C18H24O4
SMILES:   O1C2C=C3C4(OC4CC4CC(O)CCC34C)C(=O)C12C(C)C
InChI:   InChI=1/C18H24O4/c1-9(2)17-14(21-17)8-12-16(3)5-4-11(19)6-10(16)7-13-18(12,22-13)15(17)20/h8-11,13-14,19H,4-7H2,1-3H3/t10-,11+,13-,14-,16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.386 g/mol  logS: -3.1501  SlogP: 1.9977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125973  Sterimol/B1: 3.098  Sterimol/B2: 3.11547  Sterimol/B3: 4.04383
  Sterimol/B4: 5.56034  Sterimol/L: 13.9024 
 
 Surface and Volume Properties
  Accessible surface: 486.567  Positive charged surface: 331.638  Negative charged surface: 154.929  Volume: 293.25
  Hydrophobic surface: 340.814  Hydrophilic surface: 145.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.