MMsINC Database Search


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MMsINC code: MMs00722199

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(CC=C)c1c(cc(cc1OCC)C=C1C(=O)NC(=O)NC1=O)CC=C

InChI:

InChI=1/C19H20N2O5/c1-4-7-13-9-12(10-14-17(22)20-19(24)21-18(14)23)11-15(25-6-3)16(13)26-8-5-2/h4-5,9-11H,1-2,6-8H2,3H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1269 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.89346	SlogP: 2.12797	Reactive groups: 0

Topological Properties
Globularity: 0.15755	Sterimol/B1: 2.54519	Sterimol/B2: 4.36214	Sterimol/B3: 4.51768
Sterimol/B4: 10.4344	Sterimol/L: 15.8272

Surface and Volume Properties
Accessible surface: 630.595	Positive charged surface: 393.87	Negative charged surface: 236.725	Volume: 334.875
Hydrophobic surface: 319.91	Hydrophilic surface: 310.685

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.