MMsINC Database Search


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MMsINC code: MMs02323536

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)C(NC(=O)C)Cc2ccccc2)ccc1

InChI:

InChI=1/C18H18N2O4/c1-12(21)19-16(10-13-6-3-2-4-7-13)17(22)20-15-9-5-8-14(11-15)18(23)24/h2-9,11,16H,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9537 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.56567	SlogP: 2.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0348604	Sterimol/B1: 2.05122	Sterimol/B2: 2.99678	Sterimol/B3: 3.03384
Sterimol/B4: 8.24044	Sterimol/L: 16.9814

Surface and Volume Properties
Accessible surface: 581.141	Positive charged surface: 334.603	Negative charged surface: 246.538	Volume: 309.875
Hydrophobic surface: 420.016	Hydrophilic surface: 161.125

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

MMs02323537
NCID-ZINC01691463