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CHEMBRIDGE-ZINC02106095

 MMsINC code: MMs00702447
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C22H24N2O5/c1-14(2)29-18-11-9-16(10-12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.0707  SlogP: 2.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564688  Sterimol/B1: 2.46709  Sterimol/B2: 4.23735  Sterimol/B3: 4.95622
  Sterimol/B4: 8.11538  Sterimol/L: 17.7979 
 
 Surface and Volume Properties
  Accessible surface: 678.3  Positive charged surface: 394.557  Negative charged surface: 283.744  Volume: 379.625
  Hydrophobic surface: 464.138  Hydrophilic surface: 214.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00702448
CHEMBRIDGE-ZINC02106095