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MMsINC code: MMs03633270

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)CCC(=O)N

InChI:

InChI=1/C18H18N2O4/c19-16(21)11-10-15(18(23)24)20-17(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,19,21)(H,20,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4955 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.31548	SlogP: 1.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0552055	Sterimol/B1: 3.17144	Sterimol/B2: 3.5203	Sterimol/B3: 4.53192
Sterimol/B4: 5.81764	Sterimol/L: 17.0807

Surface and Volume Properties
Accessible surface: 589.531	Positive charged surface: 314.154	Negative charged surface: 264.305	Volume: 307.625
Hydrophobic surface: 363.475	Hydrophilic surface: 226.056

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

MMs03633271
PUBCHEM-ZINC06242582