MMsINC Database Search


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MMsINC code: MMs02347098

Type: Neutral
Formula: C₈H₈INO₂

SMILES:

Ic1cc(cc(C)c1N)C(O)=O

InChI:

InChI=1/C8H8INO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5263 kcal/mol

Physical Properties
Molecular Weight: 277.061 g/mol	logS: -2.22715	SlogP: 1.88002	Reactive groups: 0

Topological Properties
Globularity: 0.0143726	Sterimol/B1: 2.35358	Sterimol/B2: 2.38759	Sterimol/B3: 2.51202
Sterimol/B4: 7.71527	Sterimol/L: 10.6017

Surface and Volume Properties
Accessible surface: 373.37	Positive charged surface: 173.495	Negative charged surface: 199.875	Volume: 175.625
Hydrophobic surface: 237.677	Hydrophilic surface: 135.693

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02347099
NCID-ZINC01722682