MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03039040

Type: Ionized
Formula: C₈H₇INO₂-

SMILES:

Ic1cc(ccc1)C(N)C(=O)[O-]

InChI:

InChI=1/C8H8INO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.922 kcal/mol

Physical Properties
Molecular Weight: 276.053 g/mol	logS: -2.29761	SlogP: 0.1364	Reactive groups: 0

Topological Properties
Globularity: 0.132266	Sterimol/B1: 2.66636	Sterimol/B2: 3.29615	Sterimol/B3: 4.02166
Sterimol/B4: 6.66319	Sterimol/L: 9.82166

Surface and Volume Properties
Accessible surface: 373.017	Positive charged surface: 134.656	Negative charged surface: 238.361	Volume: 175.875
Hydrophobic surface: 239.696	Hydrophilic surface: 133.321

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

search links for this molecule:

Parent related molecule:

MMs03039039
PUBCHEM-ZINC03676895