MMsINC Database Search


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MMsINC code: MMs02700089

Type: Neutral
Formula: C₁₁H₁₂INO₃

SMILES:

Ic1ccccc1NC(=O)CCC(OC)=O

InChI:

InChI=1/C11H12INO3/c1-16-11(15)7-6-10(14)13-9-5-3-2-4-8(9)12/h2-5H,6-7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8675 kcal/mol

Physical Properties
Molecular Weight: 333.125 g/mol	logS: -2.7505	SlogP: 2.1829	Reactive groups: 1

Topological Properties
Globularity: 0.0193037	Sterimol/B1: 2.52165	Sterimol/B2: 2.99095	Sterimol/B3: 3.85505
Sterimol/B4: 5.77836	Sterimol/L: 15.838

Surface and Volume Properties
Accessible surface: 483.036	Positive charged surface: 269.919	Negative charged surface: 213.117	Volume: 232.625
Hydrophobic surface: 404.92	Hydrophilic surface: 78.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.