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CHEMBLOCK-ZINC00712908

 MMsINC code: MMs00507506
Type: Tautomer
Formula: C24H30O4
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(cc1)C)(C)C
InChI:   InChI=1/C24H30O4/c1-14-6-8-15(9-7-14)20(21-16(25)10-23(2,3)11-17(21)26)22-18(27)12-24(4,5)13-19(22)28/h6-9,20-21,27H,10-13H2,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -4.99819  SlogP: 4.85422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178588  Sterimol/B1: 2.28657  Sterimol/B2: 3.68489  Sterimol/B3: 4.42336
  Sterimol/B4: 11.3946  Sterimol/L: 13.1959 
 
 Surface and Volume Properties
  Accessible surface: 615.766  Positive charged surface: 377.147  Negative charged surface: 238.619  Volume: 382
  Hydrophobic surface: 461.506  Hydrophilic surface: 154.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00507505
CHEMBLOCK-ZINC00712908