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MMsINC code: MMs02626970

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

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

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)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1755 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.45232	SlogP: 1.46027	Reactive groups: 0

Topological Properties
Globularity: 0.0966014	Sterimol/B1: 2.26137	Sterimol/B2: 2.95329	Sterimol/B3: 5.13324
Sterimol/B4: 5.27756	Sterimol/L: 17.3972

Surface and Volume Properties
Accessible surface: 516.109	Positive charged surface: 284.04	Negative charged surface: 232.069	Volume: 278.25
Hydrophobic surface: 340.176	Hydrophilic surface: 175.933

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	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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Ions/Tautomers related molecules

MMs02626971
PUBCHEM-ZINC00025525