MMsINC Database Search


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MMsINC code: MMs02260521

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C15H20N2O5/c1-9(13(18)17-10(2)15(20)22-4)16-14(19)11-5-7-12(21-3)8-6-11/h5-10H,1-4H3,(H,16,19)(H,17,18)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9358 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.81655	SlogP: 0.4912	Reactive groups: 0

Topological Properties
Globularity: 0.0415744	Sterimol/B1: 2.31109	Sterimol/B2: 2.39013	Sterimol/B3: 4.97158
Sterimol/B4: 6.20539	Sterimol/L: 19.4328

Surface and Volume Properties
Accessible surface: 582.866	Positive charged surface: 402.766	Negative charged surface: 180.1	Volume: 294.375
Hydrophobic surface: 426.511	Hydrophilic surface: 156.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.