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NCID-ZINC05888251

 MMsINC code: MMs02510212
Type: Neutral
Formula: C34H37NO4
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCc2ccccc2)CN(Cc2ccccc2)C1CO
InChI:   InChI=1/C34H37NO4/c36-23-31-33(38-25-29-17-9-3-10-18-29)34(39-26-30-19-11-4-12-20-30)32(37-24-28-15-7-2-8-16-28)22-35(31)21-27-13-5-1-6-14-27/h1-20,31-34,36H,21-26H2/t31-,32-,33+,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.673 g/mol  logS: -6.93425  SlogP: 6.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362395  Sterimol/B1: 2.80371  Sterimol/B2: 5.30686  Sterimol/B3: 6.96032
  Sterimol/B4: 7.7362  Sterimol/L: 17.1961 
 
 Surface and Volume Properties
  Accessible surface: 769.033  Positive charged surface: 511.407  Negative charged surface: 257.626  Volume: 534.5
  Hydrophobic surface: 721.871  Hydrophilic surface: 47.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02510213
NCID-ZINC05888251