MMsINC Database Search


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MMsINC code: MMs00497352

Type: Ionized
Formula: C₁₁H₁₁ClNO₃-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C11H12ClNO3/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9525 kcal/mol

Physical Properties
Molecular Weight: 240.666 g/mol	logS: -2.96201	SlogP: 1.298	Reactive groups: 0

Topological Properties
Globularity: 0.0542113	Sterimol/B1: 2.40373	Sterimol/B2: 3.38642	Sterimol/B3: 3.97351
Sterimol/B4: 5.8962	Sterimol/L: 13.8348

Surface and Volume Properties
Accessible surface: 433.238	Positive charged surface: 201.268	Negative charged surface: 231.97	Volume: 212.375
Hydrophobic surface: 295.752	Hydrophilic surface: 137.486

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

search links for this molecule:

Parent related molecule:

MMs00497351
CHEMBLOCK-ZINC00098537