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CHEMBRIDGE-ZINC05017918

 MMsINC code: MMs00827442
Type: Neutral
Formula: C16H13NO5
SMILES:   O1C2C3C(C1(C=C2)C)C(=O)N(C3=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H13NO5/c1-16-7-6-10(22-16)11-12(16)14(19)17(13(11)18)9-4-2-8(3-5-9)15(20)21/h2-7,10-12H,1H3,(H,20,21)/t10-,11-,12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=138.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.282 g/mol  logS: -2.77284  SlogP: 1.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548883  Sterimol/B1: 2.27062  Sterimol/B2: 2.82178  Sterimol/B3: 4.35486
  Sterimol/B4: 6.28182  Sterimol/L: 15.0865 
 
 Surface and Volume Properties
  Accessible surface: 489.825  Positive charged surface: 270.761  Negative charged surface: 219.064  Volume: 260.125
  Hydrophobic surface: 257.686  Hydrophilic surface: 232.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00827443
CHEMBRIDGE-ZINC05017918