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IBS-ZINC02206729

MMsINC code: MMs01802720

Type: Ionized
Formula: C₁₉H₁₃IN₂O₅-2

SMILES:

Ic1cc2c([nH]c(C(=O)[O-])c2CCNC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C19H15IN2O5/c20-10-5-6-15-14(9-10)11(16(22-15)19(26)27)7-8-21-17(23)12-3-1-2-4-13(12)18(24)25/h1-6,9,22H,7-8H2,(H,21,23)(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1727 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 476.226 g/mol	logS: -5.25442	SlogP: 0.47197	Reactive groups: 0

Topological Properties
Globularity: 0.0241492	Sterimol/B1: 3.11456	Sterimol/B2: 3.1892	Sterimol/B3: 4.47082
Sterimol/B4: 8.40821	Sterimol/L: 16.8516

Surface and Volume Properties
Accessible surface: 627.997	Positive charged surface: 250.205	Negative charged surface: 373.045	Volume: 344.125
Hydrophobic surface: 410.449	Hydrophilic surface: 217.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs01802719
IBS-ZINC02206729