MMsINC Database Search


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MMsINC code: MMs00656714

Type: Neutral
Formula: C₁₅H₁₂INO₄

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C15H12INO4/c16-11-3-1-2-10(8-11)15(20)17-12-4-6-13(7-5-12)21-9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8569 kcal/mol

Physical Properties
Molecular Weight: 397.168 g/mol	logS: -4.39261	SlogP: 3.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0118618	Sterimol/B1: 2.18246	Sterimol/B2: 2.9273	Sterimol/B3: 3.44157
Sterimol/B4: 6.55559	Sterimol/L: 18.4856

Surface and Volume Properties
Accessible surface: 553.923	Positive charged surface: 252.315	Negative charged surface: 301.609	Volume: 279.875
Hydrophobic surface: 406.372	Hydrophilic surface: 147.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00656715
CHEMBRIDGE-ZINC01064910