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PUBCHEM-ZINC06259120

 MMsINC code: MMs03644240
Type: Neutral
Formula: C18H18N2O6
SMILES:   O1c2cc(ccc2OC1)C(=O)NC(C(=O)Nc1cc(OC)ccc1)CO
InChI:   InChI=1/C18H18N2O6/c1-24-13-4-2-3-12(8-13)19-18(23)14(9-21)20-17(22)11-5-6-15-16(7-11)26-10-25-15/h2-8,14,21H,9-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.35 g/mol  logS: -3.33038  SlogP: 1.1533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296297  Sterimol/B1: 3.17658  Sterimol/B2: 3.69683  Sterimol/B3: 4.01055
  Sterimol/B4: 5.22077  Sterimol/L: 20.9442 
 
 Surface and Volume Properties
  Accessible surface: 622.328  Positive charged surface: 418.614  Negative charged surface: 203.714  Volume: 322.125
  Hydrophobic surface: 442.824  Hydrophilic surface: 179.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.