MMsINC Database Search


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MMsINC code: MMs01771542

Type: Ionized
Formula: C₁₇H₈NO₄-

SMILES:

O=C1c2c(n3c(C=CC=C3)c2C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C17H9NO4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)12(17(21)22)11-7-3-4-8-18(11)14/h1-8H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7885 kcal/mol

Physical Properties
Molecular Weight: 290.254 g/mol	logS: -3.65871	SlogP: 1.1245	Reactive groups: 0

Topological Properties
Globularity: 0.00655209	Sterimol/B1: 2.63873	Sterimol/B2: 2.9035	Sterimol/B3: 4.65531
Sterimol/B4: 5.1069	Sterimol/L: 14.2077

Surface and Volume Properties
Accessible surface: 461.861	Positive charged surface: 190.716	Negative charged surface: 271.144	Volume: 251.5
Hydrophobic surface: 311.366	Hydrophilic surface: 150.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01771541
IBS-ZINC01609684