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NCID-ZINC01678826

MMsINC code: MMs02313509

Type: Ionized
Formula: C18H14NO4-
SMILES:   O=C1N(C(CCc2ccccc2)C(=O)[O-])C(=O)c2c1cccc2
InChI:   InChI=1/C18H15NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.313 g/mol  logS: -4.22216  SlogP: 1.03387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125375  Sterimol/B1: 2.83437  Sterimol/B2: 3.94353  Sterimol/B3: 4.04564
  Sterimol/B4: 7.00659  Sterimol/L: 15.0345 
 
 Surface and Volume Properties
  Accessible surface: 533.546  Positive charged surface: 256.673  Negative charged surface: 276.873  Volume: 287.375
  Hydrophobic surface: 395.954  Hydrophilic surface: 137.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs02313508
NCID-ZINC01678826