MMsINC Database Search


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MMsINC code: MMs00362268

Type: Neutral
Formula: C₁₄H₁₆INO₄

SMILES:

Ic1ccccc1NC(=O)C(CC(O)=O)C1OCCC1

InChI:

InChI=1/C14H16INO4/c15-10-4-1-2-5-11(10)16-14(19)9(8-13(17)18)12-6-3-7-20-12/h1-2,4-5,9,12H,3,6-8H2,(H,16,19)(H,17,18)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0304 kcal/mol

Physical Properties
Molecular Weight: 389.189 g/mol	logS: -2.90775	SlogP: 2.4996	Reactive groups: 0

Topological Properties
Globularity: 0.149764	Sterimol/B1: 2.34181	Sterimol/B2: 4.53716	Sterimol/B3: 5.13991
Sterimol/B4: 6.20838	Sterimol/L: 14.1196

Surface and Volume Properties
Accessible surface: 517.187	Positive charged surface: 278.492	Negative charged surface: 238.695	Volume: 278.5
Hydrophobic surface: 399.153	Hydrophilic surface: 118.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00362269
ASINEX-ZINC04712829