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CHEMSTAR-ZINC04016610

 MMsINC code: MMs01087618
Type: Neutral
Formula: C23H34N2O7
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H34N2O7/c1-22(2,3)31-18(26)14-16(25-21(29)32-23(4,5)6)19(27)24-17(20(28)30-7)13-15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3,(H,24,27)(H,25,29)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.532 g/mol  logS: -4.50339  SlogP: 2.51197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22187  Sterimol/B1: 2.66116  Sterimol/B2: 2.79352  Sterimol/B3: 7.71946
  Sterimol/B4: 10.5785  Sterimol/L: 16.0777 
 
 Surface and Volume Properties
  Accessible surface: 770.044  Positive charged surface: 527.088  Negative charged surface: 242.957  Volume: 440.875
  Hydrophobic surface: 569.729  Hydrophilic surface: 200.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.