MMsINC Database Search


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MMsINC code: MMs00282516

Type: Ionized
Formula: C₁₉H₁₃N₂O₆-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccccc1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C19H14N2O6/c22-16-14(17(23)21-19(26)20-16)9-13-3-1-2-4-15(13)27-10-11-5-7-12(8-6-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7015 kcal/mol

Physical Properties
Molecular Weight: 365.321 g/mol	logS: -4.85923	SlogP: 0.6449	Reactive groups: 0

Topological Properties
Globularity: 0.106905	Sterimol/B1: 3.21798	Sterimol/B2: 3.64648	Sterimol/B3: 4.36074
Sterimol/B4: 9.73766	Sterimol/L: 15.0634

Surface and Volume Properties
Accessible surface: 592.412	Positive charged surface: 301.531	Negative charged surface: 290.881	Volume: 319.75
Hydrophobic surface: 311.433	Hydrophilic surface: 280.979

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00282515
ASINEX-ZINC02973044