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SIAL-ZINC04566023

 MMsINC code: MMs03923212
Type: Neutral
Formula: C37H45NO7
SMILES:   O(C)c1c(OCc2ccccc2)cc(cc1OC)CCC(N(CC(OC)OC)C)c1cc(OCc2ccccc2
)c(OC)cc1
InChI:   InChI=1/C37H45NO7/c1-38(24-36(41-4)42-5)31(30-18-20-32(39-2)33(23-30)44-25-27-13-9-7-10-14-27)19-17-29-21-34(40-3)37(43-6)35(22-29)45-26-28-15-11-8-12-16-28/h7-16,18,20-23,31,36H,17,19,24-26H2,1-6H3/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 615.767 g/mol  logS: -7.24118  SlogP: 7.72327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357084  Sterimol/B1: 4.18076  Sterimol/B2: 5.81229  Sterimol/B3: 9.58706
  Sterimol/B4: 9.91613  Sterimol/L: 19.1105 
 
 Surface and Volume Properties
  Accessible surface: 1030.34  Positive charged surface: 769.827  Negative charged surface: 260.509  Volume: 620.625
  Hydrophobic surface: 994.795  Hydrophilic surface: 35.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03923213
SIAL-ZINC04566023