MMsINC Database Search


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MMsINC code: MMs01422576

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(C(=O)Nc1cc(OC)ccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O4/c1-12(18(22)20-15-5-4-6-17(11-15)23-3)24-16-9-7-14(8-10-16)19-13(2)21/h4-12H,1-3H3,(H,19,21)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.164 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.01873	SlogP: 3.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0400277	Sterimol/B1: 2.28223	Sterimol/B2: 2.4559	Sterimol/B3: 5.49744
Sterimol/B4: 5.77131	Sterimol/L: 20.826

Surface and Volume Properties
Accessible surface: 611.063	Positive charged surface: 390.244	Negative charged surface: 220.819	Volume: 318.125
Hydrophobic surface: 487.616	Hydrophilic surface: 123.447

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.