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NCID-ZINC01578555

 MMsINC code: MMs02236549
Type: Neutral
Formula: C18H13NO3
SMILES:   O=C1C2=C(N(CCO)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C18H13NO3/c20-10-9-19-16-12-6-2-3-7-13(12)17(21)15(16)11-5-1-4-8-14(11)18(19)22/h1-8,20H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -4.14749  SlogP: 2.1993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508729  Sterimol/B1: 2.94136  Sterimol/B2: 3.31473  Sterimol/B3: 3.51465
  Sterimol/B4: 6.9069  Sterimol/L: 13.8143 
 
 Surface and Volume Properties
  Accessible surface: 483.998  Positive charged surface: 287.385  Negative charged surface: 196.613  Volume: 270.875
  Hydrophobic surface: 374.619  Hydrophilic surface: 109.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.