MMsINC Database Search


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MMsINC code: MMs00712830

Type: Neutral
Formula: C₁₁H₁₄INO

SMILES:

Ic1ccccc1NC(=O)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.665 kcal/mol

Physical Properties
Molecular Weight: 303.143 g/mol	logS: -3.19116	SlogP: 3.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0959942	Sterimol/B1: 2.67016	Sterimol/B2: 2.68558	Sterimol/B3: 4.11456
Sterimol/B4: 6.76814	Sterimol/L: 12.3472

Surface and Volume Properties
Accessible surface: 429.884	Positive charged surface: 214.227	Negative charged surface: 215.657	Volume: 220.625
Hydrophobic surface: 359.176	Hydrophilic surface: 70.708

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