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MMsINC code: MMs02670443

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)CCC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H18N2O4/c1-12-6-8-13(9-7-12)19-18(24)14-4-2-3-5-15(14)20-16(21)10-11-17(22)23/h2-9H,10-11H2,1H3,(H,19,24)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9525 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.79056	SlogP: 3.05062	Reactive groups: 0

Topological Properties
Globularity: 0.0221193	Sterimol/B1: 2.68235	Sterimol/B2: 3.04036	Sterimol/B3: 3.18452
Sterimol/B4: 9.4719	Sterimol/L: 17.0177

Surface and Volume Properties
Accessible surface: 601.21	Positive charged surface: 358.244	Negative charged surface: 242.966	Volume: 305.875
Hydrophobic surface: 442.589	Hydrophilic surface: 158.621

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02670444
PUBCHEM-ZINC00386866