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CHEMSTAR-ZINC04066204

 MMsINC code: MMs01094798
Type: Neutral
Formula: C30H32N2O6
SMILES:   O(C(=O)c1ccc(NC(=O)c2cc(ccc2)C(=O)Nc2ccc(cc2)C(OCC(C)C)=O)cc
1)CC(C)C
InChI:   InChI=1/C30H32N2O6/c1-19(2)17-37-29(35)21-8-12-25(13-9-21)31-27(33)23-6-5-7-24(16-23)28(34)32-26-14-10-22(11-15-26)30(36)38-18-20(3)4/h5-16,19-20H,17-18H2,1-4H3,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.594 g/mol  logS: -7.54982  SlogP: 5.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134412  Sterimol/B1: 1.969  Sterimol/B2: 4.82964  Sterimol/B3: 5.2217
  Sterimol/B4: 7.93255  Sterimol/L: 29.4326 
 
 Surface and Volume Properties
  Accessible surface: 910.268  Positive charged surface: 555.213  Negative charged surface: 355.055  Volume: 502.875
  Hydrophobic surface: 680.368  Hydrophilic surface: 229.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.