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PUBCHEM-ZINC03677077

 MMsINC code: MMs03039191
Type: Neutral
Formula: C9H10INO2
SMILES:   Ic1ccc(cc1)C(N)(C(O)=O)C
InChI:   InChI=1/C9H10INO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.088 g/mol  logS: -2.36437  SlogP: 1.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205999  Sterimol/B1: 2.29887  Sterimol/B2: 2.53448  Sterimol/B3: 4.69264
  Sterimol/B4: 4.93038  Sterimol/L: 12.3393 
 
 Surface and Volume Properties
  Accessible surface: 394.635  Positive charged surface: 175.634  Negative charged surface: 219.001  Volume: 193
  Hydrophobic surface: 252.203  Hydrophilic surface: 142.432
 
 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


MMs03039192
PUBCHEM-ZINC03677077