MMsINC Database Search


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MMsINC code: MMs03710879

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)NC(C(=O)Nc1cc(OC)ccc1)CO

InChI:

InChI=1/C18H20N2O5/c1-24-14-7-3-5-12(9-14)17(22)20-16(11-21)18(23)19-13-6-4-8-15(10-13)25-2/h3-10,16,21H,11H2,1-2H3,(H,19,23)(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.732 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.42566	SlogP: 1.4332	Reactive groups: 0

Topological Properties
Globularity: 0.032311	Sterimol/B1: 2.77408	Sterimol/B2: 3.98665	Sterimol/B3: 4.67391
Sterimol/B4: 6.28874	Sterimol/L: 18.8963

Surface and Volume Properties
Accessible surface: 626.726	Positive charged surface: 428.353	Negative charged surface: 198.373	Volume: 322.875
Hydrophobic surface: 494.392	Hydrophilic surface: 132.334

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.