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PUBCHEM-ZINC03608335

 MMsINC code: MMs03020906
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(C(=O)c1cccc(Cc2cccc(C(OC)=O)c2N)c1N)C
InChI:   InChI=1/C17H18N2O4/c1-22-16(20)12-7-3-5-10(14(12)18)9-11-6-4-8-13(15(11)19)17(21)23-2/h3-8H,9,18-19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.39303  SlogP: 2.01497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132186  Sterimol/B1: 2.25531  Sterimol/B2: 4.83259  Sterimol/B3: 5.50324
  Sterimol/B4: 6.03775  Sterimol/L: 16.7583 
 
 Surface and Volume Properties
  Accessible surface: 545.424  Positive charged surface: 394.989  Negative charged surface: 150.434  Volume: 294.75
  Hydrophobic surface: 429.53  Hydrophilic surface: 115.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.