MMsINC Database Search


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MMsINC code: MMs01289057

Type: Neutral
Formula: C₁₁H₈INO₂

SMILES:

Ic1ccccc1\C=C(\C#N)/C(OC)=O

InChI:

InChI=1/C11H8INO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6278 kcal/mol

Physical Properties
Molecular Weight: 313.094 g/mol	logS: -3.65091	SlogP: 2.37118	Reactive groups: 0

Topological Properties
Globularity: 0.0239858	Sterimol/B1: 2.55002	Sterimol/B2: 3.09122	Sterimol/B3: 4.1608
Sterimol/B4: 5.79496	Sterimol/L: 13.5004

Surface and Volume Properties
Accessible surface: 438.006	Positive charged surface: 209.39	Negative charged surface: 228.616	Volume: 214.375
Hydrophobic surface: 339.311	Hydrophilic surface: 98.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.