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NCID-ZINC05217686

 MMsINC code: MMs02449992
Type: Neutral
Formula: C21H28O4
SMILES:   OC1(CCC2C3C(CC(=O)C12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)17(15)11-18(24)20(16,21)3/h10,15-17,25H,4-9,11H2,1-3H3/t15-,16-,17-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.66576  SlogP: 3.0174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205964  Sterimol/B1: 2.01988  Sterimol/B2: 2.64464  Sterimol/B3: 5.43104
  Sterimol/B4: 7.29034  Sterimol/L: 13.5841 
 
 Surface and Volume Properties
  Accessible surface: 506.55  Positive charged surface: 323.681  Negative charged surface: 182.869  Volume: 329
  Hydrophobic surface: 367.461  Hydrophilic surface: 139.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.