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PUBCHEM-ZINC03679172

 MMsINC code: MMs03040454
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C)c1cc(cc(c1)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O3/c1-11-7-12(9-13(8-11)25-2)18-19-15(10-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.04011  SlogP: 3.26869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195655  Sterimol/B1: 2.46567  Sterimol/B2: 5.22904  Sterimol/B3: 7.42908
  Sterimol/B4: 7.85595  Sterimol/L: 13.8648 
 
 Surface and Volume Properties
  Accessible surface: 598.072  Positive charged surface: 386.499  Negative charged surface: 206.086  Volume: 322.875
  Hydrophobic surface: 465.843  Hydrophilic surface: 132.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.