MMsINC Database Search


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MMsINC code: MMs01531516

Type: Ionized
Formula: C₁₇H₁₁N₂O₄-

SMILES:

OC(=O)/C(=C\c1nc(n2c1C=CC=C2)-c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C17H12N2O4/c20-16(21)12(17(22)23)10-13-14-8-4-5-9-19(14)15(18-13)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280296 kcal/mol

Physical Properties
Molecular Weight: 307.285 g/mol	logS: -4.5165	SlogP: 1.2655	Reactive groups: 0

Topological Properties
Globularity: 0.0554353	Sterimol/B1: 2.992	Sterimol/B2: 3.28501	Sterimol/B3: 3.58086
Sterimol/B4: 8.31489	Sterimol/L: 14.1627

Surface and Volume Properties
Accessible surface: 525.501	Positive charged surface: 237.915	Negative charged surface: 287.586	Volume: 277.125
Hydrophobic surface: 352.432	Hydrophilic surface: 173.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01531514
ENAMINE-ZINC04136708