MMsINC Database Search


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MMsINC code: MMs01771477

Type: Neutral
Formula: C₁₆H₂₀INO₅

SMILES:

Ic1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C16H20INO5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3087 kcal/mol

Physical Properties
Molecular Weight: 433.242 g/mol	logS: -4.07698	SlogP: 2.296	Reactive groups: 1

Topological Properties
Globularity: 0.0738149	Sterimol/B1: 3.12409	Sterimol/B2: 3.74597	Sterimol/B3: 3.93941
Sterimol/B4: 11.7315	Sterimol/L: 16.7828

Surface and Volume Properties
Accessible surface: 657.78	Positive charged surface: 367.046	Negative charged surface: 290.734	Volume: 332.75
Hydrophobic surface: 509.113	Hydrophilic surface: 148.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.