MMsINC Database Search


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MMsINC code: MMs00757985

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C(=O)[O-])C)ccc1

InChI:

InChI=1/C16H14ClNO4/c1-10(22-12-6-4-5-11(17)9-12)15(19)18-14-8-3-2-7-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1799 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.72304	SlogP: 2.1095	Reactive groups: 0

Topological Properties
Globularity: 0.147203	Sterimol/B1: 2.24956	Sterimol/B2: 2.54968	Sterimol/B3: 6.59041
Sterimol/B4: 7.05561	Sterimol/L: 14.3726

Surface and Volume Properties
Accessible surface: 538.8	Positive charged surface: 243.649	Negative charged surface: 295.151	Volume: 284.25
Hydrophobic surface: 418.906	Hydrophilic surface: 119.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00757984
CHEMBRIDGE-ZINC03983742