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NCID-ZINC04896919

 MMsINC code: MMs02413954
Type: Neutral
Formula: C23H32O5
SMILES:   OC1C2C(C3CCC(C(=O)COC(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.45221  SlogP: 3.2375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0941955  Sterimol/B1: 2.94838  Sterimol/B2: 3.15339  Sterimol/B3: 4.47762
  Sterimol/B4: 6.93615  Sterimol/L: 18.0848 
 
 Surface and Volume Properties
  Accessible surface: 605.883  Positive charged surface: 407.927  Negative charged surface: 197.956  Volume: 374.125
  Hydrophobic surface: 444.972  Hydrophilic surface: 160.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.