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NCID-ZINC01717409

 MMsINC code: MMs02342845
Type: Neutral
Formula: C16H22O3
SMILES:   O=C1CC(C)C2(CC(CCC2=C1)=C(C)C)C(OC)=O
InChI:   InChI=1/C16H22O3/c1-10(2)12-5-6-13-8-14(17)7-11(3)16(13,9-12)15(18)19-4/h8,11H,5-7,9H2,1-4H3/t11-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -3.12583  SlogP: 3.2014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.370628  Sterimol/B1: 2.48459  Sterimol/B2: 2.83701  Sterimol/B3: 6.08745
  Sterimol/B4: 6.37851  Sterimol/L: 12.3848 
 
 Surface and Volume Properties
  Accessible surface: 461.394  Positive charged surface: 308.469  Negative charged surface: 152.925  Volume: 265.875
  Hydrophobic surface: 378.936  Hydrophilic surface: 82.458
 
 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.