MMsINC Database Search


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MMsINC code: MMs00522895

Type: Ionized
Formula: C₉H₇ClNO₄-

SMILES:

ClCC(=O)Nc1cccc(C(=O)[O-])c1O

InChI:

InChI=1/C9H8ClNO4/c10-4-7(12)11-6-3-1-2-5(8(6)13)9(14)15/h1-3,13H,4H2,(H,11,12)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.053 kcal/mol

Physical Properties
Molecular Weight: 228.611 g/mol	logS: -2.22015	SlogP: -0.067	Reactive groups: 1

Topological Properties
Globularity: 0.0194431	Sterimol/B1: 2.30711	Sterimol/B2: 2.54667	Sterimol/B3: 3.51995
Sterimol/B4: 6.36612	Sterimol/L: 12.9338

Surface and Volume Properties
Accessible surface: 394.831	Positive charged surface: 164.67	Negative charged surface: 230.161	Volume: 184.375
Hydrophobic surface: 170.097	Hydrophilic surface: 224.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00522894
CHEMBLOCK-ZINC01429470