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IBS-ZINC02131488

 MMsINC code: MMs01793029
Type: Neutral
Formula: C25H36O4
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CC
InChI:   InChI=1/C25H36O4/c1-6-20(27)25-21(28-22(2,3)29-25)14-19-17-8-7-15-13-16(26)9-11-23(15,4)18(17)10-12-24(19,25)5/h13,17-19,21H,6-12,14H2,1-5H3/t17-,18+,19+,21+,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -6.14982  SlogP: 4.9976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14067  Sterimol/B1: 2.26591  Sterimol/B2: 3.07311  Sterimol/B3: 4.81322
  Sterimol/B4: 8.02817  Sterimol/L: 16.2234 
 
 Surface and Volume Properties
  Accessible surface: 608.244  Positive charged surface: 408.955  Negative charged surface: 199.289  Volume: 401.375
  Hydrophobic surface: 453.489  Hydrophilic surface: 154.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.