MMsINC Database Search


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MMsINC code: MMs00125642

Type: Neutral
Formula: C₁₁H₁₄INO

SMILES:

Ic1ccc(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C11H14INO/c1-3-8(2)11(14)13-10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9203 kcal/mol

Physical Properties
Molecular Weight: 303.143 g/mol	logS: -3.50461	SlogP: 3.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0362782	Sterimol/B1: 2.84815	Sterimol/B2: 2.96895	Sterimol/B3: 3.31424
Sterimol/B4: 4.3694	Sterimol/L: 15.2677

Surface and Volume Properties
Accessible surface: 448.809	Positive charged surface: 228.675	Negative charged surface: 220.134	Volume: 221.5
Hydrophobic surface: 373.166	Hydrophilic surface: 75.643

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