MMsINC Database Search


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MMsINC code: MMs00362267

Type: Ionized
Formula: C₁₄H₁₅INO₄-

SMILES:

Ic1ccccc1NC(=O)C(CC(=O)[O-])C1OCCC1

InChI:

InChI=1/C14H16INO4/c15-10-4-1-2-5-11(10)16-14(19)9(8-13(17)18)12-6-3-7-20-12/h1-2,4-5,9,12H,3,6-8H2,(H,16,19)(H,17,18)/p-1/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.067 kcal/mol

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

Topological Properties
Globularity: 0.147984	Sterimol/B1: 2.5814	Sterimol/B2: 3.21605	Sterimol/B3: 5.80645
Sterimol/B4: 5.99448	Sterimol/L: 14.22

Surface and Volume Properties
Accessible surface: 495.445	Positive charged surface: 247.505	Negative charged surface: 247.939	Volume: 280.625
Hydrophobic surface: 382.429	Hydrophilic surface: 113.016

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

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Parent related molecule:

MMs00362266
ASINEX-ZINC04712828