MMsINC Database Search


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MMsINC code: MMs00340696

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NC(C)C)=C2O)cc1OC

InChI:

InChI=1/C18H22N2O5/c1-6-7-20-12-9-14(25-5)13(24-4)8-11(12)16(21)15(18(20)23)17(22)19-10(2)3/h6,8-10,21H,1,7H2,2-5H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1936 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.21685	SlogP: 2.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0540839	Sterimol/B1: 2.54134	Sterimol/B2: 4.36436	Sterimol/B3: 5.09485
Sterimol/B4: 8.18879	Sterimol/L: 16.2737

Surface and Volume Properties
Accessible surface: 611.061	Positive charged surface: 438.33	Negative charged surface: 172.731	Volume: 328.375
Hydrophobic surface: 410.037	Hydrophilic surface: 201.024

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.