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MMsINC code: MMs02685899

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)c2ccccc2NC(=O)CCC)ccc1

InChI:

InChI=1/C18H18N2O4/c1-2-6-16(21)20-15-10-4-3-9-14(15)17(22)19-13-8-5-7-12(11-13)18(23)24/h3-5,7-11H,2,6H2,1H3,(H,19,22)(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8089 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.25071	SlogP: 3.3757	Reactive groups: 0

Topological Properties
Globularity: 0.0201391	Sterimol/B1: 2.76649	Sterimol/B2: 2.95503	Sterimol/B3: 3.1103
Sterimol/B4: 10.1162	Sterimol/L: 15.696

Surface and Volume Properties
Accessible surface: 590.398	Positive charged surface: 360.635	Negative charged surface: 229.763	Volume: 308
Hydrophobic surface: 411.115	Hydrophilic surface: 179.283

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

MMs02685900
PUBCHEM-ZINC00449654