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NCID-ZINC04721176

 MMsINC code: MMs02396940
Type: Neutral
Formula: C24H32O6
SMILES:   O(C)C1CC2C3C(CCC2(C)C1(O)C(=O)COC(=O)C)C1(C(=CC(=O)C=C1)CC3)
C
InChI:   InChI=1/C24H32O6/c1-14(25)30-13-20(27)24(28)21(29-4)12-19-17-6-5-15-11-16(26)7-9-22(15,2)18(17)8-10-23(19,24)3/h7,9,11,17-19,21,28H,5-6,8,10,12-13H2,1-4H3/t17-,18+,19+,21+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -5.57395  SlogP: 2.7825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0913972  Sterimol/B1: 2.28175  Sterimol/B2: 2.83969  Sterimol/B3: 4.92222
  Sterimol/B4: 8.80567  Sterimol/L: 18.4178 
 
 Surface and Volume Properties
  Accessible surface: 649.917  Positive charged surface: 442.163  Negative charged surface: 207.754  Volume: 399.375
  Hydrophobic surface: 477.394  Hydrophilic surface: 172.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.