MMsINC Database Search


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MMsINC code: MMs00012420

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.47 kcal/mol

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

Topological Properties
Globularity: 0.0930504	Sterimol/B1: 2.5699	Sterimol/B2: 4.38153	Sterimol/B3: 4.43686
Sterimol/B4: 4.65078	Sterimol/L: 14.1686

Surface and Volume Properties
Accessible surface: 489.657	Positive charged surface: 264.151	Negative charged surface: 225.506	Volume: 237.5
Hydrophobic surface: 263.06	Hydrophilic surface: 226.597

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:

MMs00012419
ACROSORGANICS-ZINC02022596