MMsINC Database Search


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MMsINC code: MMs00348284

Type: Ionized
Formula: C₁₂H₁₁N₂O₅-

SMILES:

O=C1Nc2c(N(C1)C(=O)COCC(=O)[O-])cccc2

InChI:

InChI=1/C12H12N2O5/c15-10-5-14(11(16)6-19-7-12(17)18)9-4-2-1-3-8(9)13-10/h1-4H,5-7H2,(H,13,15)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3181 kcal/mol

Physical Properties
Molecular Weight: 263.229 g/mol	logS: -2.23084	SlogP: -1.2618	Reactive groups: 0

Topological Properties
Globularity: 0.0243941	Sterimol/B1: 2.89934	Sterimol/B2: 2.95789	Sterimol/B3: 3.39559
Sterimol/B4: 6.95794	Sterimol/L: 14.8108

Surface and Volume Properties
Accessible surface: 468.797	Positive charged surface: 254.857	Negative charged surface: 213.94	Volume: 227.125
Hydrophobic surface: 247.705	Hydrophilic surface: 221.092

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

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Parent related molecule:

MMs00348283
ASINEX-ZINC04520623