MMsINC Database Search


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MMsINC code: MMs01456663

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(NC(=O)C)ccc1)CC

InChI:

InChI=1/C18H18N2O4/c1-3-24-18(23)15-9-4-5-10-16(15)20-17(22)13-7-6-8-14(11-13)19-12(2)21/h4-11H,3H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2892 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.27326	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.050574	Sterimol/B1: 2.54787	Sterimol/B2: 2.85219	Sterimol/B3: 4.57242
Sterimol/B4: 8.55844	Sterimol/L: 17.5482

Surface and Volume Properties
Accessible surface: 598.414	Positive charged surface: 369.116	Negative charged surface: 229.299	Volume: 309.625
Hydrophobic surface: 466.863	Hydrophilic surface: 131.551

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.