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NCID-ZINC04946315

 MMsINC code: MMs02417986
Type: Neutral
Formula: C22H28O4
SMILES:   O(C(=O)C)C1CC2(C(C1)C1C(CC2)c2c(cc(OC(=O)C)cc2)CC1)C
InChI:   InChI=1/C22H28O4/c1-13(23)25-16-5-7-18-15(10-16)4-6-20-19(18)8-9-22(3)12-17(11-21(20)22)26-14(2)24/h5,7,10,17,19-21H,4,6,8-9,11-12H2,1-3H3/t17-,19-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.462 g/mol  logS: -6.17883  SlogP: 4.39967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614049  Sterimol/B1: 3.17073  Sterimol/B2: 3.2657  Sterimol/B3: 4.03371
  Sterimol/B4: 5.89628  Sterimol/L: 18.9935 
 
 Surface and Volume Properties
  Accessible surface: 616.696  Positive charged surface: 409.961  Negative charged surface: 206.735  Volume: 354.875
  Hydrophobic surface: 519.011  Hydrophilic surface: 97.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.