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MMsINC code: MMs00023090

Type: Neutral
Formula: C₁₀H₁₀ClNO₃

SMILES:

ClCC(=O)N(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C10H10ClNO3/c1-12(9(13)6-11)8-4-2-7(3-5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6611 kcal/mol

Physical Properties
Molecular Weight: 227.647 g/mol	logS: -2.21566	SlogP: 1.5864	Reactive groups: 1

Topological Properties
Globularity: 0.0829023	Sterimol/B1: 2.35057	Sterimol/B2: 2.42005	Sterimol/B3: 4.79419
Sterimol/B4: 4.8662	Sterimol/L: 13.6856

Surface and Volume Properties
Accessible surface: 418.793	Positive charged surface: 226.019	Negative charged surface: 192.774	Volume: 198.625
Hydrophobic surface: 221.919	Hydrophilic surface: 196.874

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

MMs00023091
ALFAAESAR-ZINC02389421