MMsINC Database Search


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MMsINC code: MMs02689248

Type: Neutral
Formula: C₁₀H₁₂INO₃

SMILES:

Ic1cc(cc(OC)c1OCC)C(=O)N

InChI:

InChI=1/C10H12INO3/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4797 kcal/mol

Physical Properties
Molecular Weight: 321.114 g/mol	logS: -3.05649	SlogP: 1.7974	Reactive groups: 0

Topological Properties
Globularity: 0.0351094	Sterimol/B1: 2.56378	Sterimol/B2: 3.12325	Sterimol/B3: 5.07717
Sterimol/B4: 6.22539	Sterimol/L: 12.9558

Surface and Volume Properties
Accessible surface: 443.977	Positive charged surface: 261.95	Negative charged surface: 182.027	Volume: 221.375
Hydrophobic surface: 305.033	Hydrophilic surface: 138.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.