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MMsINC code: MMs02142357

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1NCCCCC1NC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5602 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.42713	SlogP: 0.7833	Reactive groups: 0

Topological Properties
Globularity: 0.172318	Sterimol/B1: 2.54414	Sterimol/B2: 3.90476	Sterimol/B3: 4.00746
Sterimol/B4: 7.30352	Sterimol/L: 12.0531

Surface and Volume Properties
Accessible surface: 468.083	Positive charged surface: 298.36	Negative charged surface: 169.723	Volume: 250.875
Hydrophobic surface: 312.065	Hydrophilic surface: 156.018

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02142358
MAYBRIDGE-ZINC00153311