MMsINC Database Search


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MMsINC code: MMs00523936

Type: Ionized
Formula: C₁₁H₁₁ClNO₃-

SMILES:

ClCC(=O)NCc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C11H12ClNO3/c1-7-2-3-8(11(15)16)4-9(7)6-13-10(14)5-12/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2695 kcal/mol

Physical Properties
Molecular Weight: 240.666 g/mol	logS: -3.00006	SlogP: 0.47992	Reactive groups: 1

Topological Properties
Globularity: 0.11173	Sterimol/B1: 2.34581	Sterimol/B2: 3.26943	Sterimol/B3: 3.48658
Sterimol/B4: 7.45794	Sterimol/L: 13.1731

Surface and Volume Properties
Accessible surface: 443.027	Positive charged surface: 199.172	Negative charged surface: 243.855	Volume: 214.875
Hydrophobic surface: 232.446	Hydrophilic surface: 210.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00523935
CHEMBLOCK-ZINC01431435