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MMsINC code: MMs02684156

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)N)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H16N2O4/c16-13(18)11-7-3-4-8-12(11)17-14(19)9-5-1-2-6-10(9)15(20)21/h1-4,7-10H,5-6H2,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0131 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.02684	SlogP: 0.0563	Reactive groups: 0

Topological Properties
Globularity: 0.133033	Sterimol/B1: 3.33928	Sterimol/B2: 3.62879	Sterimol/B3: 4.22038
Sterimol/B4: 6.57205	Sterimol/L: 12.7993

Surface and Volume Properties
Accessible surface: 480.196	Positive charged surface: 283.748	Negative charged surface: 196.448	Volume: 262.375
Hydrophobic surface: 294.415	Hydrophilic surface: 185.781

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

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Parent related molecule:

MMs02684155
PUBCHEM-ZINC00442661