MMsINC Database Search


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MMsINC code: MMs01613225

Type: Neutral
Formula: C₁₁H₁₂INO

SMILES:

Ic1cc(NC(=O)C2CCC2)ccc1

InChI:

InChI=1/C11H12INO/c12-9-5-2-6-10(7-9)13-11(14)8-3-1-4-8/h2,5-8H,1,3-4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5894 kcal/mol

Physical Properties
Molecular Weight: 301.127 g/mol	logS: -3.40257	SlogP: 3.0298	Reactive groups: 0

Topological Properties
Globularity: 0.0690694	Sterimol/B1: 2.77198	Sterimol/B2: 2.98295	Sterimol/B3: 3.54541
Sterimol/B4: 6.68247	Sterimol/L: 12.407

Surface and Volume Properties
Accessible surface: 438.583	Positive charged surface: 98.1102	Negative charged surface: 173.614	Volume: 213.625
Hydrophobic surface: 404.825	Hydrophilic surface: 33.758

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.