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PUBCHEM-ZINC05766093

MMsINC code: MMs03379415

Type: Neutral
Formula: C23H32O7
SMILES:   O(C(=O)C1C(C)(C)C1\C=C(\C(OC)=O)/C)C1CC(=O)C(CC(O)C(OC)C=C)=
C1C
InChI:   InChI=1/C23H32O7/c1-8-18(28-6)17(25)10-14-13(3)19(11-16(14)24)30-22(27)20-15(23(20,4)5)9-12(2)21(26)29-7/h8-9,15,17-20,25H,1,10-11H2,2-7H3/b12-9+/t15-,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.502 g/mol  logS: -3.03638  SlogP: 2.531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464294  Sterimol/B1: 3.79387  Sterimol/B2: 4.18618  Sterimol/B3: 4.3054
  Sterimol/B4: 6.5741  Sterimol/L: 21.4711 
 
 Surface and Volume Properties
  Accessible surface: 755.144  Positive charged surface: 523.602  Negative charged surface: 231.542  Volume: 417.75
  Hydrophobic surface: 581.853  Hydrophilic surface: 173.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.