MMsINC Database Search


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MMsINC code: MMs02729474

Type: Ionized
Formula: C₁₆H₁₃INO₄-

SMILES:

Ic1ccc(OCC(=O)NCc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H14INO4/c17-13-5-7-14(8-6-13)22-10-15(19)18-9-11-1-3-12(4-2-11)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3715 kcal/mol

Physical Properties
Molecular Weight: 410.187 g/mol	logS: -4.5971	SlogP: 1.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0426415	Sterimol/B1: 2.43717	Sterimol/B2: 3.968	Sterimol/B3: 4.8489
Sterimol/B4: 5.13672	Sterimol/L: 19.2743

Surface and Volume Properties
Accessible surface: 591.969	Positive charged surface: 263.182	Negative charged surface: 328.787	Volume: 300.625
Hydrophobic surface: 437.826	Hydrophilic surface: 154.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02729473
PUBCHEM-ZINC00693097