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NCID-ZINC05923190

 MMsINC code: MMs02511495
Type: Neutral
Formula: C22H30N2O7
SMILES:   O(C(=O)C1N(C(=O)C(NC(OC(C)(C)C)=O)Cc2ccccc2)C1C(OCC)=O)CC
InChI:   InChI=1/C22H30N2O7/c1-6-29-19(26)16-17(20(27)30-7-2)24(16)18(25)15(13-14-11-9-8-10-12-14)23-21(28)31-22(3,4)5/h8-12,15-17H,6-7,13H2,1-5H3,(H,23,28)/t15-,16-,17+,24?/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.489 g/mol  logS: -4.33711  SlogP: 1.82797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992697  Sterimol/B1: 3.25603  Sterimol/B2: 4.29981  Sterimol/B3: 4.60036
  Sterimol/B4: 7.32696  Sterimol/L: 18.0943 
 
 Surface and Volume Properties
  Accessible surface: 707.181  Positive charged surface: 471.766  Negative charged surface: 235.415  Volume: 420
  Hydrophobic surface: 499.016  Hydrophilic surface: 208.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.