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MMsINC code: MMs03098615

Type: Neutral
Formula: C₁₀H₁₀ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C10H10ClNO3/c1-6(10(14)15)12-9(13)7-3-2-4-8(11)5-7/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1109 kcal/mol

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

Topological Properties
Globularity: 0.0562179	Sterimol/B1: 2.27735	Sterimol/B2: 2.84955	Sterimol/B3: 3.65526
Sterimol/B4: 5.97754	Sterimol/L: 12.9485

Surface and Volume Properties
Accessible surface: 424.592	Positive charged surface: 201.702	Negative charged surface: 222.89	Volume: 197.5
Hydrophobic surface: 276.871	Hydrophilic surface: 147.721

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

MMs03098616
PUBCHEM-ZINC04201395