MMsINC Database Search


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MMsINC code: MMs02545650

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

SMILES:

O(C)c1ncc(NC(=O)c2ccccc2CC(=O)[O-])cc1

InChI:

InChI=1/C15H14N2O4/c1-21-13-7-6-11(9-16-13)17-15(20)12-5-3-2-4-10(12)8-14(18)19/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3625 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -2.74969	SlogP: 0.63487	Reactive groups: 0

Topological Properties
Globularity: 0.0406959	Sterimol/B1: 2.54943	Sterimol/B2: 3.61141	Sterimol/B3: 4.80517
Sterimol/B4: 4.96998	Sterimol/L: 16.352

Surface and Volume Properties
Accessible surface: 501.848	Positive charged surface: 304.647	Negative charged surface: 197.201	Volume: 260.125
Hydrophobic surface: 381.706	Hydrophilic surface: 120.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02545649
OAKWOOD-ZINC02543625