MMsINC Database Search


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MMsINC code: MMs02289104

Type: Neutral
Formula: C₁₁H₈INO₂

SMILES:

Ic1cc(c2c(nccc2)c1O)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9354 kcal/mol

Physical Properties
Molecular Weight: 313.094 g/mol	logS: -2.91526	SlogP: 2.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0176288	Sterimol/B1: 2.41218	Sterimol/B2: 2.63814	Sterimol/B3: 3.82183
Sterimol/B4: 7.34711	Sterimol/L: 11.213

Surface and Volume Properties
Accessible surface: 410.148	Positive charged surface: 200.037	Negative charged surface: 203.999	Volume: 208.75
Hydrophobic surface: 321.465	Hydrophilic surface: 88.683

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.