MMsINC Database Search


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MMsINC code: MMs00387624

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)CC)CCOC

InChI:

InChI=1/C17H20N2O5/c1-3-16(20)19(4-5-22-2)9-12-6-11-7-14-15(24-10-23-14)8-13(11)18-17(12)21/h6-8H,3-5,9-10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8034 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.59823	SlogP: 1.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0554926	Sterimol/B1: 2.23504	Sterimol/B2: 3.02509	Sterimol/B3: 3.87233
Sterimol/B4: 9.12728	Sterimol/L: 15.9651

Surface and Volume Properties
Accessible surface: 573.661	Positive charged surface: 436.801	Negative charged surface: 136.86	Volume: 308.25
Hydrophobic surface: 417.287	Hydrophilic surface: 156.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.