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MMsINC code: MMs02395763

Type: Tautomer
Formula: C₁₄H₁₀ClNO₃

SMILES:

Clc1cc(C(=O)CC(=O)c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H10ClNO3/c15-10-3-4-12(17)11(6-10)14(19)7-13(18)9-2-1-5-16-8-9/h1-6,8,17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7215 kcal/mol

Physical Properties
Molecular Weight: 275.691 g/mol	logS: -2.78516	SlogP: 2.8963	Reactive groups: 0

Topological Properties
Globularity: 0.00560484	Sterimol/B1: 2.36993	Sterimol/B2: 2.37885	Sterimol/B3: 3.81784
Sterimol/B4: 5.84591	Sterimol/L: 15.0008

Surface and Volume Properties
Accessible surface: 477.456	Positive charged surface: 256.295	Negative charged surface: 221.161	Volume: 242.5
Hydrophobic surface: 366.696	Hydrophilic surface: 110.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02395762
NCID-ZINC04707924