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FDA-ZINC03831380

 MMsINC code: MMs01727274
Type: Neutral
Formula: C28H38O7
SMILES:   O(C(=O)CCCC)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O
)COC(=O)C
InChI:   InChI=1/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21+,22+,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.605 g/mol  logS: -5.82525  SlogP: 3.8695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157674  Sterimol/B1: 2.28783  Sterimol/B2: 4.11743  Sterimol/B3: 5.01574
  Sterimol/B4: 10.5285  Sterimol/L: 16.568 
 
 Surface and Volume Properties
  Accessible surface: 738.803  Positive charged surface: 487.752  Negative charged surface: 251.051  Volume: 469.75
  Hydrophobic surface: 535.281  Hydrophilic surface: 203.522
 
 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.