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PUBCHEM-ZINC03679066

 MMsINC code: MMs03040397
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C20H20N2O3/c1-11-7-8-17(25-2)14(9-11)19-18-13(10-16(22-19)20(23)24)12-5-3-4-6-15(12)21-18/h3-9,16,19,21-22H,10H2,1-2H3,(H,23,24)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7754 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: 0.240516  Sterimol/B1: 2.38731  Sterimol/B2: 2.40884  Sterimol/B3: 6.84438
  Sterimol/B4: 8.75376  Sterimol/L: 14.513 
 
 Surface and Volume Properties
  Accessible surface: 577.492  Positive charged surface: 374.672  Negative charged surface: 198.524  Volume: 323.125
  Hydrophobic surface: 444.845  Hydrophilic surface: 132.647
 
 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.