MMsINC Database Search


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MMsINC code: MMs02858886

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.75165 kcal/mol

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

Topological Properties
Globularity: 0.049719	Sterimol/B1: 2.45424	Sterimol/B2: 3.86173	Sterimol/B3: 4.21036
Sterimol/B4: 4.35139	Sterimol/L: 15.3929

Surface and Volume Properties
Accessible surface: 495.795	Positive charged surface: 271.838	Negative charged surface: 223.956	Volume: 235.125
Hydrophobic surface: 265.426	Hydrophilic surface: 230.369

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:

MMs02858885
PUBCHEM-ZINC02030861