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PUBCHEM-ZINC03647565

 MMsINC code: MMs03033199
Type: Neutral
Formula: C3H6INO2
SMILES:   ICC(N)C(O)=O
InChI:   InChI=1/C3H6INO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.99 g/mol  logS: -1.08601  SlogP: -0.1667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194835  Sterimol/B1: 2.54329  Sterimol/B2: 2.58245  Sterimol/B3: 3.35682
  Sterimol/B4: 4.38842  Sterimol/L: 9.66121 
 
 Surface and Volume Properties
  Accessible surface: 289.308  Positive charged surface: 132.657  Negative charged surface: 156.652  Volume: 116.875
  Hydrophobic surface: 146.769  Hydrophilic surface: 142.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.