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MDPI-ZINC04268185

 MMsINC code: MMs02186422
Type: Neutral
Formula: C27H38O8
SMILES:   O1C2C34C(C5(C(CC3OC1(C)C)C(CCC5OC(=O)C)(C)C)C)C(OC(=O)C)CC2(
O)C(=C)C4=O
InChI:   InChI=1/C27H38O8/c1-13-21(30)27-19-11-17-23(4,5)10-9-18(33-15(3)29)25(17,8)20(27)16(32-14(2)28)12-26(13,31)22(27)35-24(6,7)34-19/h16-20,22,31H,1,9-12H2,2-8H3/t16-,17+,18-,19-,20-,22-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.593 g/mol  logS: -5.21063  SlogP: 3.0924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.437863  Sterimol/B1: 2.24046  Sterimol/B2: 6.32192  Sterimol/B3: 6.62543
  Sterimol/B4: 8.49889  Sterimol/L: 12.5813 
 
 Surface and Volume Properties
  Accessible surface: 668.415  Positive charged surface: 424.092  Negative charged surface: 244.324  Volume: 457.5
  Hydrophobic surface: 462.026  Hydrophilic surface: 206.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.