MMsINC Database Search


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MMsINC code: MMs01547274

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1cc(OC)ccc1OC)c1ccccc1C(=O)N

InChI:

InChI=1/C17H18N2O5/c1-22-11-7-8-15(23-2)13(9-11)19-16(20)10-24-14-6-4-3-5-12(14)17(18)21/h3-9H,10H2,1-2H3,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.17 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.78457	SlogP: 1.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0180422	Sterimol/B1: 2.28278	Sterimol/B2: 2.55614	Sterimol/B3: 3.51283
Sterimol/B4: 9.18529	Sterimol/L: 16.2033

Surface and Volume Properties
Accessible surface: 594.088	Positive charged surface: 422.927	Negative charged surface: 171.161	Volume: 304.75
Hydrophobic surface: 437.849	Hydrophilic surface: 156.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.