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IBS-ZINC04027326

 MMsINC code: MMs01875257
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC)c1ccc(cc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-2-26-17-8-7-11(9-16(17)23)18-19-13(10-15(22-18)20(24)25)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-23H,2,10H2,1H3,(H,24,25)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.53145  SlogP: 3.05597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118454  Sterimol/B1: 2.50786  Sterimol/B2: 5.6819  Sterimol/B3: 5.76753
  Sterimol/B4: 7.35011  Sterimol/L: 15.7933 
 
 Surface and Volume Properties
  Accessible surface: 612.33  Positive charged surface: 393.169  Negative charged surface: 213.733  Volume: 329.25
  Hydrophobic surface: 411.478  Hydrophilic surface: 200.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.