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MMsINC code: MMs02626971

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

O=C(NC(Cc1[nH+]cc([O-])cc1)(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C16H16N2O4/c1-16(15(21)22,9-12-7-8-13(19)10-17-12)18-14(20)11-5-3-2-4-6-11/h2-8,10,19H,9H2,1H3,(H,18,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5151 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -2.71277	SlogP: 0.12557	Reactive groups: 0

Topological Properties
Globularity: 0.0430071	Sterimol/B1: 1.99352	Sterimol/B2: 3.86265	Sterimol/B3: 4.81518
Sterimol/B4: 5.0191	Sterimol/L: 17.4841

Surface and Volume Properties
Accessible surface: 518.22	Positive charged surface: 268.707	Negative charged surface: 249.513	Volume: 275.75
Hydrophobic surface: 355.002	Hydrophilic surface: 163.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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:

MMs02626970
PUBCHEM-ZINC00025525