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IBS-ZINC06645558

 MMsINC code: MMs01959046
Type: Ionized
Formula: C18H19N2O6-
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(C(C)C)C(=O)[O-])C(=O)c1c2)CC
InChI:   InChI=1/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -3.49012  SlogP: 0.2125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416081  Sterimol/B1: 2.34692  Sterimol/B2: 3.36189  Sterimol/B3: 3.78806
  Sterimol/B4: 8.60046  Sterimol/L: 15.7097 
 
 Surface and Volume Properties
  Accessible surface: 585.897  Positive charged surface: 368.782  Negative charged surface: 217.115  Volume: 325.625
  Hydrophobic surface: 340.05  Hydrophilic surface: 245.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01959045
IBS-ZINC06645558