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IBS-ZINC02278999

MMsINC code: MMs01822476

Type: Neutral
Formula: C₂₀H₁₆N₂O₇

SMILES:

O(CC(O)=O)c1ccc(cc1OC)\C=C/1\C(=O)N(c2ccccc2)C(=O)NC\1=O

InChI:

InChI=1/C20H16N2O7/c1-28-16-10-12(7-8-15(16)29-11-17(23)24)9-14-18(25)21-20(27)22(19(14)26)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.288 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.355 g/mol	logS: -4.62557	SlogP: 1.825	Reactive groups: 0

Topological Properties
Globularity: 0.0394363	Sterimol/B1: 2.16965	Sterimol/B2: 3.33132	Sterimol/B3: 3.88033
Sterimol/B4: 8.46758	Sterimol/L: 19.9818

Surface and Volume Properties
Accessible surface: 642.7	Positive charged surface: 393.076	Negative charged surface: 249.625	Volume: 341.75
Hydrophobic surface: 402.592	Hydrophilic surface: 240.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01822477
IBS-ZINC02278999