MMsINC Database Search


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MMsINC code: MMs02784984

Type: Neutral
Formula: C₁₇H₂₂INO₃

SMILES:

Ic1ccc(NC(=O)C(C(OCC)=O)C2CCCCC2)cc1

InChI:

InChI=1/C17H22INO3/c1-2-22-17(21)15(12-6-4-3-5-7-12)16(20)19-14-10-8-13(18)9-11-14/h8-12,15H,2-7H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.878 kcal/mol

Physical Properties
Molecular Weight: 415.271 g/mol	logS: -5.87162	SlogP: 3.9893	Reactive groups: 0

Topological Properties
Globularity: 0.118603	Sterimol/B1: 2.39575	Sterimol/B2: 3.69674	Sterimol/B3: 4.01961
Sterimol/B4: 7.80454	Sterimol/L: 16.9476

Surface and Volume Properties
Accessible surface: 601.094	Positive charged surface: 350.091	Negative charged surface: 251.002	Volume: 323.375
Hydrophobic surface: 524.572	Hydrophilic surface: 76.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.