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MMsINC code: MMs01779860

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NCCO

InChI:

InChI=1/C14H16N2O5/c1-9(18)16-11(14(19)15-4-5-17)6-10-2-3-12-13(7-10)21-8-20-12/h2-3,6-7,17H,4-5,8H2,1H3,(H,15,19)(H,16,18)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.671 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -2.03487	SlogP: 0.0008	Reactive groups: 0

Topological Properties
Globularity: 0.157285	Sterimol/B1: 3.08005	Sterimol/B2: 3.24892	Sterimol/B3: 4.47678
Sterimol/B4: 6.9613	Sterimol/L: 14.262

Surface and Volume Properties
Accessible surface: 511.793	Positive charged surface: 359.905	Negative charged surface: 151.888	Volume: 263.625
Hydrophobic surface: 343.679	Hydrophilic surface: 168.114

Pharmacophoric Properties
Hydrogen bond donors: 3	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.