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MMsINC code: MMs01871748

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)\C=C(\NC(=O)C)/c1ccccc1

InChI:

InChI=1/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8559 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.10558	SlogP: 1.2482	Reactive groups: 0

Topological Properties
Globularity: 0.0401348	Sterimol/B1: 2.2257	Sterimol/B2: 2.6226	Sterimol/B3: 3.05798
Sterimol/B4: 7.84992	Sterimol/L: 11.2531

Surface and Volume Properties
Accessible surface: 406.807	Positive charged surface: 223.075	Negative charged surface: 183.732	Volume: 193.75
Hydrophobic surface: 275.727	Hydrophilic surface: 131.08

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01871749
IBS-ZINC03882406