MMsINC Database Search


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MMsINC code: MMs00498195

Type: Neutral
Formula: C₁₁H₁₀INO₃

SMILES:

Ic1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C11H10INO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9173 kcal/mol

Physical Properties
Molecular Weight: 331.109 g/mol	logS: -2.25558	SlogP: 1.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0290351	Sterimol/B1: 2.55594	Sterimol/B2: 3.1086	Sterimol/B3: 3.11519
Sterimol/B4: 5.05901	Sterimol/L: 15.323

Surface and Volume Properties
Accessible surface: 441.192	Positive charged surface: 202.784	Negative charged surface: 238.409	Volume: 218.875
Hydrophobic surface: 313.597	Hydrophilic surface: 127.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00498196
CHEMBLOCK-ZINC00105495