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ENAMINE-ZINC03255502

MMsINC code: MMs01333259

Type: Ionized
Formula: C₂₆H₂₀IN₂O₅-

SMILES:

Ic1cc(cc(OC)c1OCc1ccccc1C)\C=C(\C(=O)Nc1cc(ccc1)C(=O)[O-])/C
#N

InChI:

InChI=1/C26H21IN2O5/c1-16-6-3-4-7-19(16)15-34-24-22(27)11-17(12-23(24)33-2)10-20(14-28)25(30)29-21-9-5-8-18(13-21)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/p-1/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.708 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 567.359 g/mol	logS: -7.8116	SlogP: 4.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0462732	Sterimol/B1: 2.14772	Sterimol/B2: 3.27218	Sterimol/B3: 7.28011
Sterimol/B4: 7.51852	Sterimol/L: 23.1332

Surface and Volume Properties
Accessible surface: 791.611	Positive charged surface: 394.753	Negative charged surface: 396.858	Volume: 453.125
Hydrophobic surface: 598.855	Hydrophilic surface: 192.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01333258
ENAMINE-ZINC03255502