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MMsINC code: MMs02845172

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0772 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -1.99165	SlogP: 0.74287	Reactive groups: 1

Topological Properties
Globularity: 0.138514	Sterimol/B1: 3.0036	Sterimol/B2: 3.40345	Sterimol/B3: 4.0069
Sterimol/B4: 7.124	Sterimol/L: 12.061

Surface and Volume Properties
Accessible surface: 458.123	Positive charged surface: 239.58	Negative charged surface: 218.543	Volume: 223.25
Hydrophobic surface: 215.64	Hydrophilic surface: 242.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02845173
PUBCHEM-ZINC02004361