MMsINC Database Search


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MMsINC code: MMs01491726

Type: Neutral
Formula: C₁₅H₁₃IN₂O₄

SMILES:

Ic1ccc(cc1)C(OCC(=O)NC(=O)c1n(ccc1)C)=O

InChI:

InChI=1/C15H13IN2O4/c1-18-8-2-3-12(18)14(20)17-13(19)9-22-15(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2281 kcal/mol

Physical Properties
Molecular Weight: 412.183 g/mol	logS: -3.57606	SlogP: 2.1023	Reactive groups: 0

Topological Properties
Globularity: 0.00450346	Sterimol/B1: 2.15605	Sterimol/B2: 2.38957	Sterimol/B3: 2.65142
Sterimol/B4: 6.06012	Sterimol/L: 19.9364

Surface and Volume Properties
Accessible surface: 583.801	Positive charged surface: 288.111	Negative charged surface: 295.69	Volume: 296.375
Hydrophobic surface: 445.82	Hydrophilic surface: 137.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.