MMsINC Database Search


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MMsINC code: MMs00606623

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

Ic1cc(NC(=O)CC(C)(C)C)ccc1

InChI:

InChI=1/C12H16INO/c1-12(2,3)8-11(15)14-10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5757 kcal/mol

Physical Properties
Molecular Weight: 317.17 g/mol	logS: -4.33328	SlogP: 3.6659	Reactive groups: 0

Topological Properties
Globularity: 0.078995	Sterimol/B1: 2.56778	Sterimol/B2: 4.12574	Sterimol/B3: 4.35183
Sterimol/B4: 5.36792	Sterimol/L: 13.4204

Surface and Volume Properties
Accessible surface: 467.577	Positive charged surface: 245.443	Negative charged surface: 222.134	Volume: 238.875
Hydrophobic surface: 387.369	Hydrophilic surface: 80.208

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.