MMsINC Database Search


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MMsINC code: MMs00685226

Type: Neutral
Formula: C₁₄H₁₂INO₂

SMILES:

Ic1ccc(cc1)C(=O)Nc1ccccc1CO

InChI:

InChI=1/C14H12INO2/c15-12-7-5-10(6-8-12)14(18)16-13-4-2-1-3-11(13)9-17/h1-8,17H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1253 kcal/mol

Physical Properties
Molecular Weight: 353.159 g/mol	logS: -4.11741	SlogP: 3.3022	Reactive groups: 0

Topological Properties
Globularity: 0.018283	Sterimol/B1: 2.4523	Sterimol/B2: 2.7835	Sterimol/B3: 3.4444
Sterimol/B4: 6.21502	Sterimol/L: 15.8814

Surface and Volume Properties
Accessible surface: 497.351	Positive charged surface: 231.034	Negative charged surface: 266.317	Volume: 255
Hydrophobic surface: 413.831	Hydrophilic surface: 83.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.