MMsINC Database Search


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MMsINC code: MMs00669689

Type: Neutral
Formula: C₁₆H₁₄INO

SMILES:

Ic1cc(ccc1)C(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C16H14INO/c1-11-9-12-5-2-3-8-15(12)18(11)16(19)13-6-4-7-14(17)10-13/h2-8,10-11H,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.829 kcal/mol

Physical Properties
Molecular Weight: 363.198 g/mol	logS: -4.75148	SlogP: 3.88257	Reactive groups: 0

Topological Properties
Globularity: 0.0358546	Sterimol/B1: 2.36875	Sterimol/B2: 3.49796	Sterimol/B3: 4.08638
Sterimol/B4: 5.97748	Sterimol/L: 14.315

Surface and Volume Properties
Accessible surface: 479.03	Positive charged surface: 224.217	Negative charged surface: 254.813	Volume: 271
Hydrophobic surface: 436.307	Hydrophilic surface: 42.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.