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ASINEX-ZINC00197727

 MMsINC code: MMs00090549
Type: Neutral
Formula: C16H13NO6
SMILES:   O1C2C3C(C1(C=C2)CO)C(=O)N(C3=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H13NO6/c18-7-16-5-4-10(23-16)11-12(16)14(20)17(13(11)19)9-3-1-2-8(6-9)15(21)22/h1-6,10-12,18H,7H2,(H,21,22)/t10-,11-,12+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.281 g/mol  logS: -2.24309  SlogP: 0.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741872  Sterimol/B1: 2.6637  Sterimol/B2: 2.69067  Sterimol/B3: 4.41148
  Sterimol/B4: 6.01437  Sterimol/L: 15.0441 
 
 Surface and Volume Properties
  Accessible surface: 502.22  Positive charged surface: 297.147  Negative charged surface: 205.073  Volume: 269.125
  Hydrophobic surface: 252.6  Hydrophilic surface: 249.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00090550
ASINEX-ZINC00197727