MMsINC Database Search


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MMsINC code: MMs00794509

Type: Ionized
Formula: C₁₆H₁₃INO₃-

SMILES:

Ic1ccc(NC(=O)c2cc(C)c(cc2)C)cc1C(=O)[O-]

InChI:

InChI=1/C16H14INO3/c1-9-3-4-11(7-10(9)2)15(19)18-12-5-6-14(17)13(8-12)16(20)21/h3-8H,1-2H3,(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)=63.6897 kcal/mol

Physical Properties
Molecular Weight: 394.188 g/mol	logS: -5.52408	SlogP: 2.52384	Reactive groups: 0

Topological Properties
Globularity: 0.0312219	Sterimol/B1: 3.0916	Sterimol/B2: 3.30403	Sterimol/B3: 3.4557
Sterimol/B4: 5.37543	Sterimol/L: 17.2046

Surface and Volume Properties
Accessible surface: 552.641	Positive charged surface: 230.053	Negative charged surface: 322.588	Volume: 292.375
Hydrophobic surface: 432.515	Hydrophilic surface: 120.126

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

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Parent related molecule:

MMs00794508
CHEMBRIDGE-ZINC04828750