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PUBCHEM-ZINC05438276

 MMsINC code: MMs03269347
Type: Neutral
Formula: C23H30O5
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)c1cc(OC)c(OC(=O)C)cc1CC3
InChI:   InChI=1/C23H30O5/c1-13(24)27-21-11-15-5-6-17-16(18(15)12-20(21)26-4)9-10-23(3)19(17)7-8-22(23)28-14(2)25/h11-12,16-17,19,22H,5-10H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -5.60231  SlogP: 4.40827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466212  Sterimol/B1: 3.19811  Sterimol/B2: 3.46357  Sterimol/B3: 4.63781
  Sterimol/B4: 6.00664  Sterimol/L: 19.5797 
 
 Surface and Volume Properties
  Accessible surface: 656.302  Positive charged surface: 464.176  Negative charged surface: 192.126  Volume: 377.5
  Hydrophobic surface: 561.134  Hydrophilic surface: 95.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.