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NCID-ZINC05439430

 MMsINC code: MMs02462837
Type: Neutral
Formula: C28H36O5
SMILES:   O1C=C(C=CC1=O)C1CC2OC23C2C(CCC13C)C1(C(CC(OC(=O)C(C)=C)CC1)C
C2)C
InChI:   InChI=1/C28H36O5/c1-16(2)25(30)32-19-9-11-26(3)18(13-19)6-7-21-20(26)10-12-27(4)22(14-23-28(21,27)33-23)17-5-8-24(29)31-15-17/h5,8,15,18-23H,1,6-7,9-14H2,2-4H3/t18-,19-,20+,21-,22-,23+,26+,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.591 g/mol  logS: -6.47356  SlogP: 5.2614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165688  Sterimol/B1: 2.8922  Sterimol/B2: 3.36416  Sterimol/B3: 5.83864
  Sterimol/B4: 8.77125  Sterimol/L: 16.4638 
 
 Surface and Volume Properties
  Accessible surface: 684.708  Positive charged surface: 408.887  Negative charged surface: 275.821  Volume: 443.125
  Hydrophobic surface: 506.75  Hydrophilic surface: 177.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.