MMsINC Database Search


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MMsINC code: MMs01824760

Type: Ionized
Formula: C₁₄H₉INO₂-

SMILES:

Ic1cc2c3c(n(c2cc1)CC(=O)[O-])cccc3

InChI:

InChI=1/C14H10INO2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h1-7H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.993 kcal/mol

Physical Properties
Molecular Weight: 350.135 g/mol	logS: -4.66328	SlogP: 2.4154	Reactive groups: 0

Topological Properties
Globularity: 0.042629	Sterimol/B1: 2.69863	Sterimol/B2: 3.00937	Sterimol/B3: 3.02027
Sterimol/B4: 7.47425	Sterimol/L: 13.1098

Surface and Volume Properties
Accessible surface: 457.35	Positive charged surface: 159.743	Negative charged surface: 286.39	Volume: 245.5
Hydrophobic surface: 379.337	Hydrophilic surface: 78.013

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01824759
IBS-ZINC02289978