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CHEMBRIDGE-ZINC01200214

MMsINC code: MMs00686402

Type: Ionized
Formula: C₂₀H₁₅N₂O₆-

SMILES:

O(CC(=O)[O-])c1cc(ccc1)\C=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O

InChI:

InChI=1/C20H16N2O6/c1-12-5-7-14(8-6-12)22-19(26)16(18(25)21-20(22)27)10-13-3-2-4-15(9-13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5797 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: 0.0707237	Sterimol/B1: 3.03566	Sterimol/B2: 3.9955	Sterimol/B3: 5.16567
Sterimol/B4: 5.46902	Sterimol/L: 19.5995

Surface and Volume Properties
Accessible surface: 632.28	Positive charged surface: 343.699	Negative charged surface: 288.581	Volume: 339
Hydrophobic surface: 396.104	Hydrophilic surface: 236.176

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

search links for this molecule:

Parent related molecule:

MMs00686401
CHEMBRIDGE-ZINC01200214