MMsINC Database Search


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MMsINC code: MMs01433227

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.029 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.87177	SlogP: 2.7264	Reactive groups: 0

Topological Properties
Globularity: 0.0208967	Sterimol/B1: 2.47663	Sterimol/B2: 2.93051	Sterimol/B3: 3.61805
Sterimol/B4: 6.85845	Sterimol/L: 17.8074

Surface and Volume Properties
Accessible surface: 598.061	Positive charged surface: 383.213	Negative charged surface: 214.848	Volume: 312.125
Hydrophobic surface: 469.144	Hydrophilic surface: 128.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.