MMsINC Database Search


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MMsINC code: MMs00011023

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)[O-]

InChI:

InChI=1/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3062 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -2.0246	SlogP: -0.8269	Reactive groups: 0

Topological Properties
Globularity: 0.0900657	Sterimol/B1: 3.00463	Sterimol/B2: 4.1929	Sterimol/B3: 4.42026
Sterimol/B4: 4.74851	Sterimol/L: 14.2128

Surface and Volume Properties
Accessible surface: 490.23	Positive charged surface: 269.851	Negative charged surface: 220.379	Volume: 237.75
Hydrophobic surface: 262.267	Hydrophilic surface: 227.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00011022
ACROSORGANICS-ZINC01689810