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MMsINC code: MMs00833536

Type: Neutral
Formula: C₁₀H₁₀ClNO₃

SMILES:

Clc1ccccc1C(=O)NC(C(O)=O)C

InChI:

InChI=1/C10H10ClNO3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9806 kcal/mol

Physical Properties
Molecular Weight: 227.647 g/mol	logS: -2.58835	SlogP: 1.5429	Reactive groups: 0

Topological Properties
Globularity: 0.0568361	Sterimol/B1: 2.27572	Sterimol/B2: 3.90153	Sterimol/B3: 3.93635
Sterimol/B4: 4.91406	Sterimol/L: 12.9551

Surface and Volume Properties
Accessible surface: 416.032	Positive charged surface: 210.355	Negative charged surface: 205.678	Volume: 195.75
Hydrophobic surface: 276.735	Hydrophilic surface: 139.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00833537
CHEMDIV-ZINC00114833