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NCID-ZINC05028947

 MMsINC code: MMs02429847
Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)C)C1CC2C3C(CCC2(C)C1C(=O)C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C25H36O5/c1-14(26)23-22(30-16(3)28)13-21-19-7-6-17-12-18(29-15(2)27)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,18-23H,7-13H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.37319  SlogP: 4.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869196  Sterimol/B1: 2.15826  Sterimol/B2: 3.70874  Sterimol/B3: 3.92234
  Sterimol/B4: 8.64927  Sterimol/L: 18.9723 
 
 Surface and Volume Properties
  Accessible surface: 662.759  Positive charged surface: 440.533  Negative charged surface: 222.226  Volume: 414.375
  Hydrophobic surface: 522.826  Hydrophilic surface: 139.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.