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MMsINC code: MMs02855824

Type: Ionized
Formula: C₁₀H₉ClNO₄-

SMILES:

Clc1ccc(cc1C(=O)[O-])CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C10H10ClNO4/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,8H,4,12H2,(H,13,14)(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2616 kcal/mol

Physical Properties
Molecular Weight: 242.638 g/mol	logS: -2.30731	SlogP: -2.39363	Reactive groups: 0

Topological Properties
Globularity: 0.10937	Sterimol/B1: 2.57576	Sterimol/B2: 3.06978	Sterimol/B3: 3.28482
Sterimol/B4: 6.316	Sterimol/L: 12.5429

Surface and Volume Properties
Accessible surface: 412.041	Positive charged surface: 176.575	Negative charged surface: 235.466	Volume: 201.875
Hydrophobic surface: 195.366	Hydrophilic surface: 216.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02855823
PUBCHEM-ZINC02020465