MMsINC Database Search


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MMsINC code: MMs03835542

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1cccc(C2NC(=O)NC(=C)C2C(OCC)=O)c1O

InChI:

InChI=1/C15H18N2O5/c1-4-22-14(19)11-8(2)16-15(20)17-12(11)9-6-5-7-10(21-3)13(9)18/h5-7,11-12,18H,2,4H2,1,3H3,(H2,16,17,20)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4198 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.26314	SlogP: 1.5432	Reactive groups: 1

Topological Properties
Globularity: 0.113372	Sterimol/B1: 2.81668	Sterimol/B2: 4.02562	Sterimol/B3: 4.22176
Sterimol/B4: 7.06466	Sterimol/L: 15.6231

Surface and Volume Properties
Accessible surface: 537.357	Positive charged surface: 366.191	Negative charged surface: 171.166	Volume: 279.875
Hydrophobic surface: 331.465	Hydrophilic surface: 205.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.