MMsINC Database Search


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MMsINC code: MMs02610060

Type: Neutral
Formula: C₁₉H₂₁N₃O₆

SMILES:

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

InChI:

InChI=1/C19H21N3O6/c1-5-8-13(18(24)27-4)20-17(23)12-9-6-7-10-14(12)28-19-21-15(25-2)11-16(22-19)26-3/h5-7,9-11,13H,1,8H2,2-4H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3155 kcal/mol

Physical Properties
Molecular Weight: 387.392 g/mol	logS: -4.64137	SlogP: 2.1336	Reactive groups: 0

Topological Properties
Globularity: 0.339081	Sterimol/B1: 2.45137	Sterimol/B2: 4.2562	Sterimol/B3: 8.06139
Sterimol/B4: 8.33208	Sterimol/L: 14.6771

Surface and Volume Properties
Accessible surface: 668.504	Positive charged surface: 488.8	Negative charged surface: 179.705	Volume: 359.375
Hydrophobic surface: 536.507	Hydrophilic surface: 131.997

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.