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MMsINC code: MMs02131555

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1cc(Nc2ccc(OC)cc2C(O)=O)ccc1

InChI:

InChI=1/C14H12ClNO3/c1-19-11-5-6-13(12(8-11)14(17)18)16-10-4-2-3-9(15)7-10/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8187 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -3.75927	SlogP: 3.7904	Reactive groups: 0

Topological Properties
Globularity: 0.141343	Sterimol/B1: 2.62139	Sterimol/B2: 4.13806	Sterimol/B3: 4.86228
Sterimol/B4: 6.24924	Sterimol/L: 14.3571

Surface and Volume Properties
Accessible surface: 486.37	Positive charged surface: 279.185	Negative charged surface: 207.185	Volume: 246.125
Hydrophobic surface: 381.263	Hydrophilic surface: 105.107

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

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Ions/Tautomers related molecules

MMs02131556
MAYBRIDGE-ZINC00099642