MMsINC Database Search


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MMsINC code: MMs02405958

Type: Ionized
Formula: C₁₁H₉INO₂-

SMILES:

Ic1ccc(cc1)C1=NC(CC1)C(=O)[O-]

InChI:

InChI=1/C11H10INO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-4,10H,5-6H2,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8334 kcal/mol

Physical Properties
Molecular Weight: 314.102 g/mol	logS: -3.2649	SlogP: 0.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0441802	Sterimol/B1: 2.82361	Sterimol/B2: 2.94527	Sterimol/B3: 3.23451
Sterimol/B4: 4.89362	Sterimol/L: 14.0061

Surface and Volume Properties
Accessible surface: 435.536	Positive charged surface: 185.899	Negative charged surface: 249.637	Volume: 213.5
Hydrophobic surface: 330.273	Hydrophilic surface: 105.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02405957
NCID-ZINC04783514