MMsINC Database Search


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MMsINC code: MMs00266958

Type: Ionized
Formula: C₁₂H₁₀INO₅-2

SMILES:

Ic1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H12INO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7124 kcal/mol

Physical Properties
Molecular Weight: 375.118 g/mol	logS: -3.1188	SlogP: -1.3304	Reactive groups: 0

Topological Properties
Globularity: 0.149562	Sterimol/B1: 2.54682	Sterimol/B2: 4.92021	Sterimol/B3: 5.2701
Sterimol/B4: 5.33825	Sterimol/L: 14.8555

Surface and Volume Properties
Accessible surface: 502.193	Positive charged surface: 182.736	Negative charged surface: 319.457	Volume: 251.625
Hydrophobic surface: 287.924	Hydrophilic surface: 214.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00266957
ASINEX-ZINC02271037