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IBS-ZINC04029936

 MMsINC code: MMs01876107
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C21H22N2O4/c1-3-27-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)25)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,3,11H2,1-2H3,(H,24,25)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.94378  SlogP: 3.35897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201285  Sterimol/B1: 2.51962  Sterimol/B2: 6.10945  Sterimol/B3: 6.9901
  Sterimol/B4: 7.57358  Sterimol/L: 15.7568 
 
 Surface and Volume Properties
  Accessible surface: 640.174  Positive charged surface: 424.992  Negative charged surface: 209.465  Volume: 349.125
  Hydrophobic surface: 482.7  Hydrophilic surface: 157.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.