MMsINC Database Search


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MMsINC code: MMs02974386

Type: Neutral
Formula: C₁₉H₁₈INO₃

SMILES:

Ic1ccc(OCCOCCOc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C19H18INO3/c20-16-6-8-17(9-7-16)23-13-11-22-12-14-24-18-5-1-3-15-4-2-10-21-19(15)18/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.498 kcal/mol

Physical Properties
Molecular Weight: 435.261 g/mol	logS: -5.00268	SlogP: 4.3138	Reactive groups: 0

Topological Properties
Globularity: 0.12434	Sterimol/B1: 2.44685	Sterimol/B2: 4.48223	Sterimol/B3: 6.22376
Sterimol/B4: 6.53951	Sterimol/L: 17.7867

Surface and Volume Properties
Accessible surface: 658.953	Positive charged surface: 385.616	Negative charged surface: 267.802	Volume: 339.25
Hydrophobic surface: 627.697	Hydrophilic surface: 31.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.