MMsINC Database Search


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MMsINC code: MMs02230370

Type: Neutral
Formula: C₁₁H₁₁IN₂O₅

SMILES:

ICC(=O)NCC(=O)Nc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C11H11IN2O5/c12-4-9(16)13-5-10(17)14-6-1-2-8(15)7(3-6)11(18)19/h1-3,15H,4-5H2,(H,13,16)(H,14,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0323 kcal/mol

Physical Properties
Molecular Weight: 378.122 g/mol	logS: -3.17526	SlogP: 0.5801	Reactive groups: 1

Topological Properties
Globularity: 0.0203637	Sterimol/B1: 2.60935	Sterimol/B2: 3.20938	Sterimol/B3: 3.46538
Sterimol/B4: 5.38957	Sterimol/L: 17.8253

Surface and Volume Properties
Accessible surface: 515.196	Positive charged surface: 274.463	Negative charged surface: 240.732	Volume: 252.25
Hydrophobic surface: 288.822	Hydrophilic surface: 226.374

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

MMs02230371
NCID-ZINC01569837