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IFLAB-ZINC01795199

 MMsINC code: MMs01986747
Type: Neutral
Formula: C13H16INO3
SMILES:   Ic1cc(ccc1)C(=O)NCCCCCC(O)=O
InChI:   InChI=1/C13H16INO3/c14-11-6-4-5-10(9-11)13(18)15-8-3-1-2-7-12(16)17/h4-6,9H,1-3,7-8H2,(H,15,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.179 g/mol  logS: -3.0056  SlogP: 2.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121307  Sterimol/B1: 2.37489  Sterimol/B2: 2.37632  Sterimol/B3: 3.53198
  Sterimol/B4: 6.58219  Sterimol/L: 17.9633 
 
 Surface and Volume Properties
  Accessible surface: 541.527  Positive charged surface: 287.675  Negative charged surface: 253.851  Volume: 268.125
  Hydrophobic surface: 401.225  Hydrophilic surface: 140.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01986748
IFLAB-ZINC01795199