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MMsINC code: MMs03521711

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)c1n(C)c(CC(O)=O)c(C(O)=O)c1C

InChI:

InChI=1/C16H14ClNO5/c1-8-13(16(22)23)11(7-12(19)20)18(2)14(8)15(21)9-3-5-10(17)6-4-9/h3-6H,7H2,1-2H3,(H,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9778 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -2.99579	SlogP: 2.90239	Reactive groups: 0

Topological Properties
Globularity: 0.136095	Sterimol/B1: 2.17165	Sterimol/B2: 3.57554	Sterimol/B3: 4.90962
Sterimol/B4: 7.07423	Sterimol/L: 15.4111

Surface and Volume Properties
Accessible surface: 549.382	Positive charged surface: 277.863	Negative charged surface: 271.519	Volume: 290.125
Hydrophobic surface: 348.09	Hydrophilic surface: 201.292

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03521712
PUBCHEM-ZINC06068818