MMsINC Database Search


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MMsINC code: MMs02610053

Type: Neutral
Formula: C₁₇H₁₉N₃O₆

SMILES:

O(c1ccccc1C(=O)NC(C(OC)=O)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H19N3O6/c1-10(16(22)25-4)18-15(21)11-7-5-6-8-12(11)26-17-19-13(23-2)9-14(20-17)24-3/h5-10H,1-4H3,(H,18,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.361 kcal/mol

Physical Properties
Molecular Weight: 361.354 g/mol	logS: -4.27698	SlogP: 1.5774	Reactive groups: 0

Topological Properties
Globularity: 0.243112	Sterimol/B1: 2.14054	Sterimol/B2: 5.0938	Sterimol/B3: 7.34212
Sterimol/B4: 7.74164	Sterimol/L: 14.1466

Surface and Volume Properties
Accessible surface: 621.83	Positive charged surface: 458.515	Negative charged surface: 163.316	Volume: 327.125
Hydrophobic surface: 497.756	Hydrophilic surface: 124.074

Pharmacophoric Properties
Hydrogen bond donors: 1	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.