MMsINC Database Search


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MMsINC code: MMs02291834

Type: Ionized
Formula: C₁₇H₁₃N₂O₄-

SMILES:

Oc1cc(ccc1)C1=NCC(=O)N(c2c1cccc2)CC(=O)[O-]

InChI:

InChI=1/C17H14N2O4/c20-12-5-3-4-11(8-12)17-13-6-1-2-7-14(13)19(10-16(22)23)15(21)9-18-17/h1-8,20H,9-10H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.477 kcal/mol

Physical Properties
Molecular Weight: 309.301 g/mol	logS: -3.69174	SlogP: 0.3261	Reactive groups: 0

Topological Properties
Globularity: 0.147246	Sterimol/B1: 2.36075	Sterimol/B2: 2.41784	Sterimol/B3: 5.14051
Sterimol/B4: 7.74476	Sterimol/L: 14.7863

Surface and Volume Properties
Accessible surface: 514.598	Positive charged surface: 276.038	Negative charged surface: 238.56	Volume: 278.875
Hydrophobic surface: 342.601	Hydrophilic surface: 171.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02291833
NCID-ZINC01652675