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NCID-ZINC05544059

MMsINC code: MMs02473217

Type: Ionized
Formula: C18H12NO6-
SMILES:   O1c2c(OC1)cc1NC(=C(C(=O)[O-])C(=O)c1c2)c1cc(OC)ccc1
InChI:   InChI=1/C18H13NO6/c1-23-10-4-2-3-9(5-10)16-15(18(21)22)17(20)11-6-13-14(25-8-24-13)7-12(11)19-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.295 g/mol  logS: -4.24572  SlogP: 1.1933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0600643  Sterimol/B1: 2.21204  Sterimol/B2: 2.76199  Sterimol/B3: 4.824
  Sterimol/B4: 7.56878  Sterimol/L: 16.1887 
 
 Surface and Volume Properties
  Accessible surface: 548.615  Positive charged surface: 329.719  Negative charged surface: 218.895  Volume: 289.125
  Hydrophobic surface: 359.125  Hydrophilic surface: 189.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs02473216
NCID-ZINC05544059