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MMsINC code: MMs00829610

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)N)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O4/c16-13(18)11-7-3-4-8-12(11)17-14(19)9-5-1-2-6-10(9)15(20)21/h3-4,7-10H,1-2,5-6H2,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9347 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.19116	SlogP: 0.2803	Reactive groups: 0

Topological Properties
Globularity: 0.067798	Sterimol/B1: 3.01152	Sterimol/B2: 3.57973	Sterimol/B3: 4.38567
Sterimol/B4: 6.2526	Sterimol/L: 14.1121

Surface and Volume Properties
Accessible surface: 504.313	Positive charged surface: 306.565	Negative charged surface: 197.748	Volume: 269.25
Hydrophobic surface: 314.334	Hydrophilic surface: 189.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00829609
CHEMDIV-ZINC00038602