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MMsINC code: MMs00810237

Type: Neutral
Formula: C₁₁H₁₀ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\C(O)=O

InChI:

InChI=1/C11H10ClNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.04993 kcal/mol

Physical Properties
Molecular Weight: 239.658 g/mol	logS: -2.76696	SlogP: 1.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0732383	Sterimol/B1: 2.4224	Sterimol/B2: 3.47806	Sterimol/B3: 3.9128
Sterimol/B4: 4.81542	Sterimol/L: 16.4296

Surface and Volume Properties
Accessible surface: 459.35	Positive charged surface: 218.068	Negative charged surface: 241.282	Volume: 212.375
Hydrophobic surface: 300.822	Hydrophilic surface: 158.528

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

MMs00810238
CHEMBRIDGE-ZINC04904933