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MMsINC code: MMs03633268

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5361 kcal/mol

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

Topological Properties
Globularity: 0.0551834	Sterimol/B1: 3.17213	Sterimol/B2: 3.51928	Sterimol/B3: 4.53092
Sterimol/B4: 5.81861	Sterimol/L: 17.0811

Surface and Volume Properties
Accessible surface: 592.042	Positive charged surface: 315.574	Negative charged surface: 265.396	Volume: 307.375
Hydrophobic surface: 363.863	Hydrophilic surface: 228.179

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

MMs03633269
PUBCHEM-ZINC06242579