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ENAMINE-ZINC03505264

MMsINC code: MMs01479312

Type: Neutral
Formula: C17H16N2O7
SMILES:   O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H16N2O7/c1-24-13-6-7-14(15(9-13)25-2)18-16(20)10-26-17(21)11-4-3-5-12(8-11)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.322 g/mol  logS: -4.65403  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119477  Sterimol/B1: 1.969  Sterimol/B2: 2.76401  Sterimol/B3: 3.16189
  Sterimol/B4: 8.70398  Sterimol/L: 19.6889 
 
 Surface and Volume Properties
  Accessible surface: 619.524  Positive charged surface: 381.986  Negative charged surface: 237.538  Volume: 316.25
  Hydrophobic surface: 439.516  Hydrophilic surface: 180.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.