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MMsINC code: MMs02631402

Type: Tautomer
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C/Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H12ClNO3/c17-13-5-1-11(2-6-13)15(19)9-10-18-14-7-3-12(4-8-14)16(20)21/h1-10,18H,(H,20,21)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9292 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -4.25685	SlogP: 3.8467	Reactive groups: 1

Topological Properties
Globularity: 0.00189891	Sterimol/B1: 2.15157	Sterimol/B2: 2.4259	Sterimol/B3: 2.50855
Sterimol/B4: 4.91365	Sterimol/L: 19.3497

Surface and Volume Properties
Accessible surface: 529.588	Positive charged surface: 235.919	Negative charged surface: 293.668	Volume: 269.25
Hydrophobic surface: 401.488	Hydrophilic surface: 128.1

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02631401
PUBCHEM-ZINC00068435