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ACROSORGANICS-ZINC02141015

 MMsINC code: MMs00012911
Type: Neutral
Formula: C4H4INO2
SMILES:   IN1C(=O)CCC1=O
InChI:   InChI=1/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.577345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.985 g/mol  logS: -1.8773  SlogP: 0.4854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1291  Sterimol/B1: 2.38093  Sterimol/B2: 2.38239  Sterimol/B3: 3.22588
  Sterimol/B4: 4.7686  Sterimol/L: 8.57548 
 
 Surface and Volume Properties
  Accessible surface: 289.599  Positive charged surface: 205.837  Negative charged surface: 83.7617  Volume: 119.875
  Hydrophobic surface: 199.204  Hydrophilic surface: 90.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.