MMsINC Database Search


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MMsINC code: MMs00360529

Type: Ionized
Formula: C₁₄H₁₅INO₄-

SMILES:

Ic1ccc(NC(=O)C(CC(=O)[O-])C2OCCC2)cc1

InChI:

InChI=1/C14H16INO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3107 kcal/mol

Physical Properties
Molecular Weight: 388.181 g/mol	logS: -3.1682	SlogP: 1.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0792738	Sterimol/B1: 2.847	Sterimol/B2: 3.24529	Sterimol/B3: 3.83423
Sterimol/B4: 7.12383	Sterimol/L: 15.6518

Surface and Volume Properties
Accessible surface: 533.775	Positive charged surface: 267.09	Negative charged surface: 266.685	Volume: 280.75
Hydrophobic surface: 416.138	Hydrophilic surface: 117.637

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

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:

MMs00360528
ASINEX-ZINC04696793