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PUBCHEM-ZINC01074860

MMsINC code: MMs02764765

Type: Ionized
Formula: C18H18NO3-
SMILES:   O=C([O-])c1cccc(NC(=O)C(CC)c2ccccc2)c1C
InChI:   InChI=1/C18H19NO3/c1-3-14(13-8-5-4-6-9-13)17(20)19-16-11-7-10-15(12(16)2)18(21)22/h4-11,14H,3H2,1-2H3,(H,19,20)(H,21,22)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.346 g/mol  logS: -4.52365  SlogP: 2.49082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101855  Sterimol/B1: 2.21746  Sterimol/B2: 2.76264  Sterimol/B3: 5.33559
  Sterimol/B4: 7.55919  Sterimol/L: 16.1983 
 
 Surface and Volume Properties
  Accessible surface: 553.588  Positive charged surface: 298.401  Negative charged surface: 255.187  Volume: 297
  Hydrophobic surface: 429.963  Hydrophilic surface: 123.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02764764
PUBCHEM-ZINC01074860