MMsINC Database Search


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MMsINC code: MMs02845173

Type: Ionized
Formula: C₁₁H₁₁ClNO₄-

SMILES:

ClCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]

InChI:

InChI=1/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2074 kcal/mol

Physical Properties
Molecular Weight: 256.665 g/mol	logS: -2.2521	SlogP: -0.59183	Reactive groups: 1

Topological Properties
Globularity: 0.196671	Sterimol/B1: 2.73483	Sterimol/B2: 3.76938	Sterimol/B3: 4.49279
Sterimol/B4: 6.66426	Sterimol/L: 11.8268

Surface and Volume Properties
Accessible surface: 445.383	Positive charged surface: 212.067	Negative charged surface: 233.317	Volume: 221
Hydrophobic surface: 211.778	Hydrophilic surface: 233.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02845172
PUBCHEM-ZINC02004361