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ENAMINE-ZINC03434698

MMsINC code: MMs01439885

Type: Neutral
Formula: C19H17NO5
SMILES:   O(CCOC(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H17NO5/c1-13-6-8-14(9-7-13)24-10-11-25-17(21)12-20-18(22)15-4-2-3-5-16(15)19(20)23/h2-9H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -4.66154  SlogP: 2.21322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023638  Sterimol/B1: 2.98689  Sterimol/B2: 3.51554  Sterimol/B3: 3.93053
  Sterimol/B4: 4.162  Sterimol/L: 20.7884 
 
 Surface and Volume Properties
  Accessible surface: 624.611  Positive charged surface: 368.15  Negative charged surface: 256.46  Volume: 315.5
  Hydrophobic surface: 500.963  Hydrophilic surface: 123.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.