MMsINC Database Search


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MMsINC code: MMs00345932

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2O)cc1

InChI:

InChI=1/C18H18N2O4/c1-24-14-8-6-13(7-9-14)20-11-12(10-17(20)22)18(23)19-15-4-2-3-5-16(15)21/h2-9,12,21H,10-11H2,1H3,(H,19,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8612 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.95308	SlogP: 2.3924	Reactive groups: 0

Topological Properties
Globularity: 0.0396626	Sterimol/B1: 3.1936	Sterimol/B2: 3.63198	Sterimol/B3: 3.83638
Sterimol/B4: 4.44088	Sterimol/L: 19.4922

Surface and Volume Properties
Accessible surface: 575.749	Positive charged surface: 376.427	Negative charged surface: 199.322	Volume: 304.375
Hydrophobic surface: 452.129	Hydrophilic surface: 123.62

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