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NCID-ZINC01769438

 MMsINC code: MMs02370839
Type: Neutral
Formula: C16H22O2
SMILES:   O1C2=C(C3C(CCC(=C3)C)C1(C)C)C(=O)CCC2
InChI:   InChI=1/C16H22O2/c1-10-7-8-12-11(9-10)15-13(17)5-4-6-14(15)18-16(12,2)3/h9,11-12H,4-8H2,1-3H3/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.35 g/mol  logS: -2.65643  SlogP: 3.7748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222886  Sterimol/B1: 2.25107  Sterimol/B2: 3.60914  Sterimol/B3: 3.63136
  Sterimol/B4: 7.9913  Sterimol/L: 11.8419 
 
 Surface and Volume Properties
  Accessible surface: 454.847  Positive charged surface: 326.092  Negative charged surface: 128.755  Volume: 256.375
  Hydrophobic surface: 379.685  Hydrophilic surface: 75.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.