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CHEMBLOCK-ZINC04381087

 MMsINC code: MMs00549758
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)C)C1CCCC2=CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C12C)C
InChI:   InChI=1/C25H38O3/c1-15-14-21-19-11-10-18-8-7-9-22(28-17(3)27)24(18,5)20(19)12-13-23(21,4)25(15,6)16(2)26/h10,15,19-22H,7-9,11-14H2,1-6H3/t15-,19-,20-,21+,22+,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -5.87642  SlogP: 5.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204307  Sterimol/B1: 2.54673  Sterimol/B2: 2.97653  Sterimol/B3: 5.93526
  Sterimol/B4: 7.07263  Sterimol/L: 14.5327 
 
 Surface and Volume Properties
  Accessible surface: 601.546  Positive charged surface: 396.153  Negative charged surface: 205.392  Volume: 401.625
  Hydrophobic surface: 478.579  Hydrophilic surface: 122.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.