MMsINC Database Search


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MMsINC code: MMs01724725

Type: Ionized
Formula: C₁₆H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6513 kcal/mol

Physical Properties
Molecular Weight: 300.721 g/mol	logS: -5.92793	SlogP: 3.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0334261	Sterimol/B1: 2.36922	Sterimol/B2: 3.47848	Sterimol/B3: 4.72649
Sterimol/B4: 5.37354	Sterimol/L: 17.1801

Surface and Volume Properties
Accessible surface: 512.985	Positive charged surface: 237.438	Negative charged surface: 275.547	Volume: 266.875
Hydrophobic surface: 379.674	Hydrophilic surface: 133.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01724724
FDA-ZINC00000070