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MMsINC code: MMs02684161

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N

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)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9745 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -1.76639	SlogP: 1.391	Reactive groups: 0

Topological Properties
Globularity: 0.140002	Sterimol/B1: 2.88588	Sterimol/B2: 3.25138	Sterimol/B3: 4.39208
Sterimol/B4: 6.87673	Sterimol/L: 11.9894

Surface and Volume Properties
Accessible surface: 486.288	Positive charged surface: 320.628	Negative charged surface: 165.66	Volume: 263.75
Hydrophobic surface: 291.555	Hydrophilic surface: 194.733

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

MMs02684162
PUBCHEM-ZINC00442664