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MAYBRIDGE-ZINC04369825

 MMsINC code: MMs02172066
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.627 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: 0.117316  Sterimol/B1: 3.35889  Sterimol/B2: 4.42319  Sterimol/B3: 4.92145
  Sterimol/B4: 5.42367  Sterimol/L: 18.1324 
 
 Surface and Volume Properties
  Accessible surface: 631.049  Positive charged surface: 416.096  Negative charged surface: 214.953  Volume: 376.75
  Hydrophobic surface: 493.487  Hydrophilic surface: 137.562
 
 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.