MMsINC Database Search


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MMsINC code: MMs02347099

Type: Ionized
Formula: C₈H₇INO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6028 kcal/mol

Physical Properties
Molecular Weight: 276.053 g/mol	logS: -2.4876	SlogP: 0.54532	Reactive groups: 0

Topological Properties
Globularity: 0.0182121	Sterimol/B1: 2.37912	Sterimol/B2: 2.37972	Sterimol/B3: 2.4924
Sterimol/B4: 7.79995	Sterimol/L: 10.2623

Surface and Volume Properties
Accessible surface: 367.685	Positive charged surface: 143.5	Negative charged surface: 224.186	Volume: 176.25
Hydrophobic surface: 236.968	Hydrophilic surface: 130.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02347098
NCID-ZINC01722682