MMsINC Database Search


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MMsINC code: MMs03039190

Type: Ionized
Formula: C₉H₉INO₂-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3149 kcal/mol

Physical Properties
Molecular Weight: 290.08 g/mol	logS: -2.62482	SlogP: 0.5265	Reactive groups: 0

Topological Properties
Globularity: 0.185084	Sterimol/B1: 2.29506	Sterimol/B2: 3.437	Sterimol/B3: 4.06873
Sterimol/B4: 5.45062	Sterimol/L: 11.8906

Surface and Volume Properties
Accessible surface: 394.915	Positive charged surface: 157.565	Negative charged surface: 237.35	Volume: 191.25
Hydrophobic surface: 266.533	Hydrophilic surface: 128.382

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

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Parent related molecule:

MMs03039189
PUBCHEM-ZINC03677076