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MMsINC code: MMs00504013

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C(/O)\C)C

InChI:

InChI=1/C12H13NO4/c1-8(14)7-11(15)13-10-6-4-3-5-9(10)12(16)17-2/h3-7,14H,1-2H3,(H,13,15)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7082 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.15596	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0273286	Sterimol/B1: 2.49572	Sterimol/B2: 2.64622	Sterimol/B3: 3.9811
Sterimol/B4: 6.75096	Sterimol/L: 13.3329

Surface and Volume Properties
Accessible surface: 457.313	Positive charged surface: 293.253	Negative charged surface: 164.06	Volume: 219.625
Hydrophobic surface: 363.108	Hydrophilic surface: 94.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00504015 CHEMBLOCK-ZINC00295456	MMs00504016 CHEMBLOCK-ZINC00295456	MMs00504017 CHEMBLOCK-ZINC00295456
MMs00504014 CHEMBLOCK-ZINC00295456