MMsINC Database Search


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MMsINC code: MMs00591659

Type: Neutral
Formula: C₁₁H₁₂INO

SMILES:

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

InChI:

InChI=1/C11H12INO/c1-8(2)7-11(14)13-10-5-3-9(12)4-6-10/h3-7H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1743 kcal/mol

Physical Properties
Molecular Weight: 301.127 g/mol	logS: -3.73552	SlogP: 3.1959	Reactive groups: 0

Topological Properties
Globularity: 0.0450373	Sterimol/B1: 2.19693	Sterimol/B2: 2.38429	Sterimol/B3: 3.68774
Sterimol/B4: 5.07771	Sterimol/L: 15.2392

Surface and Volume Properties
Accessible surface: 450.125	Positive charged surface: 218.575	Negative charged surface: 231.55	Volume: 218.75
Hydrophobic surface: 410.445	Hydrophilic surface: 39.68

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.