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IBS-ZINC04815221

MMsINC code: MMs01897907

Type: Ionized
Formula: C₂₀H₁₅N₂O₆-

SMILES:

O(CC(=O)[O-])c1ccccc1\C=C/1\C(=O)N(c2cc(ccc2)C)C(=O)NC\1=O

InChI:

InChI=1/C20H16N2O6/c1-12-5-4-7-14(9-12)22-19(26)15(18(25)21-20(22)27)10-13-6-2-3-8-16(13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3501 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.348 g/mol	logS: -5.30956	SlogP: 0.79012	Reactive groups: 0

Topological Properties
Globularity: 0.133082	Sterimol/B1: 4.33698	Sterimol/B2: 4.7695	Sterimol/B3: 5.45771
Sterimol/B4: 5.855	Sterimol/L: 16.3775

Surface and Volume Properties
Accessible surface: 629.538	Positive charged surface: 337.389	Negative charged surface: 292.149	Volume: 337.75
Hydrophobic surface: 405.113	Hydrophilic surface: 224.425

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01897906
IBS-ZINC04815221