MMsINC Database Search


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MMsINC code: MMs02346076

Type: Neutral
Formula: C₉H₁₀INO

SMILES:

ICC(=O)NCc1ccccc1

InChI:

InChI=1/C9H10INO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2079 kcal/mol

Physical Properties
Molecular Weight: 275.089 g/mol	logS: -3.33928	SlogP: 2.0042	Reactive groups: 1

Topological Properties
Globularity: 0.10048	Sterimol/B1: 2.47748	Sterimol/B2: 3.61745	Sterimol/B3: 3.61842
Sterimol/B4: 3.6865	Sterimol/L: 14.0997

Surface and Volume Properties
Accessible surface: 415.338	Positive charged surface: 200.953	Negative charged surface: 214.385	Volume: 190
Hydrophobic surface: 364.82	Hydrophilic surface: 50.518

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.