MMsINC Database Search


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MMsINC code: MMs01411381

Type: Neutral
Formula: C₁₇H₁₄INO₄

SMILES:

Ic1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H14INO4/c1-11(20)13-3-2-4-15(9-13)19-16(21)10-23-17(22)12-5-7-14(18)8-6-12/h2-9H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3178 kcal/mol

Physical Properties
Molecular Weight: 423.206 g/mol	logS: -5.06683	SlogP: 3.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0162276	Sterimol/B1: 2.51397	Sterimol/B2: 2.73182	Sterimol/B3: 3.32798
Sterimol/B4: 7.19456	Sterimol/L: 18.3943

Surface and Volume Properties
Accessible surface: 605.013	Positive charged surface: 286.812	Negative charged surface: 318.201	Volume: 310.75
Hydrophobic surface: 479.149	Hydrophilic surface: 125.864

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.