MMsINC Database Search


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MMsINC code: MMs00266957

Type: Neutral
Formula: C₁₂H₁₂INO₅

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5372 kcal/mol

Physical Properties
Molecular Weight: 377.134 g/mol	logS: -2.5979	SlogP: 1.339	Reactive groups: 0

Topological Properties
Globularity: 0.0896864	Sterimol/B1: 2.26111	Sterimol/B2: 4.26847	Sterimol/B3: 4.67968
Sterimol/B4: 5.69303	Sterimol/L: 15.0365

Surface and Volume Properties
Accessible surface: 517.1	Positive charged surface: 233.473	Negative charged surface: 283.627	Volume: 256.5
Hydrophobic surface: 300.589	Hydrophilic surface: 216.511

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00266958
ASINEX-ZINC02271037