MMsINC Database Search


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MMsINC code: MMs02675765

Type: Ionized
Formula: C₁₀H₉ClNO₄-

SMILES:

Clc1cc(ccc1)C(=O)NC(C(=O)[O-])CO

InChI:

InChI=1/C10H10ClNO4/c11-7-3-1-2-6(4-7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(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)=40.4503 kcal/mol

Physical Properties
Molecular Weight: 242.638 g/mol	logS: -2.31905	SlogP: -0.8194	Reactive groups: 0

Topological Properties
Globularity: 0.0800395	Sterimol/B1: 2.90485	Sterimol/B2: 2.90627	Sterimol/B3: 3.88378
Sterimol/B4: 5.946	Sterimol/L: 12.8464

Surface and Volume Properties
Accessible surface: 420.709	Positive charged surface: 180.242	Negative charged surface: 240.467	Volume: 202.875
Hydrophobic surface: 270.171	Hydrophilic surface: 150.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02675764
PUBCHEM-ZINC00401329