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ENAMINE-ZINC03361807

MMsINC code: MMs01396309

Type: Neutral
Formula: C21H19NO5
SMILES:   O(C)c1cc(OC)ccc1C(OCC(=O)Nc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C21H19NO5/c1-25-15-10-11-17(19(12-15)26-2)21(24)27-13-20(23)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-12H,13H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.74168  SlogP: 3.6525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183543  Sterimol/B1: 2.12152  Sterimol/B2: 2.46271  Sterimol/B3: 3.7271
  Sterimol/B4: 8.64482  Sterimol/L: 19.3413 
 
 Surface and Volume Properties
  Accessible surface: 642.422  Positive charged surface: 424.727  Negative charged surface: 207.453  Volume: 342.5
  Hydrophobic surface: 554.841  Hydrophilic surface: 87.581
 
 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.