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MAYBRIDGE-ZINC04369828

 MMsINC code: MMs02172067
Type: Neutral
Formula: C23H30O5
SMILES:   O(C(=O)C)C1CCC2C3C(c4c(cc(OC(=O)C)cc4)CC3)C(O)(CC12C)C
InChI:   InChI=1/C23H30O5/c1-13(24)27-16-6-8-17-15(11-16)5-7-18-19-9-10-20(28-14(2)25)22(19,3)12-23(4,26)21(17)18/h6,8,11,18-21,26H,5,7,9-10,12H2,1-4H3/t18-,19-,20+,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -4.53448  SlogP: 3.76057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310931  Sterimol/B1: 4.55105  Sterimol/B2: 4.86002  Sterimol/B3: 5.65939
  Sterimol/B4: 5.95206  Sterimol/L: 14.4353 
 
 Surface and Volume Properties
  Accessible surface: 610.323  Positive charged surface: 407.902  Negative charged surface: 202.421  Volume: 373.875
  Hydrophobic surface: 484.904  Hydrophilic surface: 125.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.