MMsINC Database Search


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MMsINC code: MMs02675299

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C12H14N2O4/c13-10(15)7-9(12(17)18)14-11(16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6149 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -2.00925	SlogP: -1.66083	Reactive groups: 0

Topological Properties
Globularity: 0.0990355	Sterimol/B1: 3.01958	Sterimol/B2: 4.45513	Sterimol/B3: 4.48883
Sterimol/B4: 5.0342	Sterimol/L: 12.9521

Surface and Volume Properties
Accessible surface: 475.096	Positive charged surface: 262.364	Negative charged surface: 212.732	Volume: 229.625
Hydrophobic surface: 263.595	Hydrophilic surface: 211.501

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

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Parent related molecule:

MMs02675298
PUBCHEM-ZINC00399856