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CHEMBRIDGE-ZINC02742352

 MMsINC code: MMs00714690
Type: Ionized
Formula: C14H11INO4-
SMILES:   Ic1ccc(NC(=O)C2C3OC(C=C3)C2C(=O)[O-])cc1
InChI:   InChI=1/C14H12INO4/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)/p-1/t9-,10+,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.149 g/mol  logS: -3.29388  SlogP: 0.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11485  Sterimol/B1: 2.64231  Sterimol/B2: 3.42078  Sterimol/B3: 4.60499
  Sterimol/B4: 4.99232  Sterimol/L: 15.8977 
 
 Surface and Volume Properties
  Accessible surface: 504.147  Positive charged surface: 213.353  Negative charged surface: 290.793  Volume: 265.125
  Hydrophobic surface: 333.272  Hydrophilic surface: 170.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00714689
CHEMBRIDGE-ZINC02742352