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PUBCHEM-ZINC05762457

 MMsINC code: MMs03375824
Type: Neutral
Formula: C22H32O3
SMILES:   O=C1C=C2C(CC1(C)C)C1C(C3CCC(C(=O)CO)C3(CC1)C)CC2
InChI:   InChI=1/C22H32O3/c1-21(2)11-16-13(10-20(21)25)4-5-15-14(16)8-9-22(3)17(15)6-7-18(22)19(24)12-23/h10,14-18,23H,4-9,11-12H2,1-3H3/t14-,15+,16-,17-,18+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.69402  SlogP: 3.9419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914264  Sterimol/B1: 2.73395  Sterimol/B2: 2.77136  Sterimol/B3: 4.16898
  Sterimol/B4: 7.04307  Sterimol/L: 15.281 
 
 Surface and Volume Properties
  Accessible surface: 558.375  Positive charged surface: 394.848  Negative charged surface: 163.527  Volume: 349.875
  Hydrophobic surface: 403.809  Hydrophilic surface: 154.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.