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NCID-ZINC05004465

 MMsINC code: MMs02426689
Type: Neutral
Formula: C17H24O2
SMILES:   O=C1CCC=2C(=C1)C1(C(CC=2)C(CCC1)(CO)C)C
InChI:   InChI=1/C17H24O2/c1-16(11-18)8-3-9-17(2)14-10-13(19)6-4-12(14)5-7-15(16)17/h5,10,15,18H,3-4,6-9,11H2,1-2H3/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.377 g/mol  logS: -3.32769  SlogP: 3.4108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183289  Sterimol/B1: 2.51495  Sterimol/B2: 3.34719  Sterimol/B3: 5.37115
  Sterimol/B4: 5.41849  Sterimol/L: 13.0482 
 
 Surface and Volume Properties
  Accessible surface: 456.437  Positive charged surface: 324.415  Negative charged surface: 132.022  Volume: 269.125
  Hydrophobic surface: 328.848  Hydrophilic surface: 127.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.