MMsINC Database Search


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MMsINC code: MMs00540476

Type: Ionized
Formula: C₁₄H₁₁ClNO₄-

SMILES:

Clc1ccccc1C(=O)NC(CC(=O)[O-])c1occc1

InChI:

InChI=1/C14H12ClNO4/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7775 kcal/mol

Physical Properties
Molecular Weight: 292.698 g/mol	logS: -3.92298	SlogP: 1.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0870174	Sterimol/B1: 3.45156	Sterimol/B2: 3.668	Sterimol/B3: 5.30109
Sterimol/B4: 5.94139	Sterimol/L: 13.0877

Surface and Volume Properties
Accessible surface: 486.753	Positive charged surface: 218.007	Negative charged surface: 268.745	Volume: 254.875
Hydrophobic surface: 375.206	Hydrophilic surface: 111.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00540475
CHEMBLOCK-ZINC03856192