MMsINC Database Search


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MMsINC code: MMs00025795

Type: Ionized
Formula: C₁₁H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)C(CC(=O)N)CC(=O)[O-]

InChI:

InChI=1/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2583 kcal/mol

Physical Properties
Molecular Weight: 240.666 g/mol	logS: -2.32745	SlogP: 0.439	Reactive groups: 0

Topological Properties
Globularity: 0.243471	Sterimol/B1: 2.4617	Sterimol/B2: 4.95775	Sterimol/B3: 5.1632
Sterimol/B4: 5.184	Sterimol/L: 12.2464

Surface and Volume Properties
Accessible surface: 431.19	Positive charged surface: 206.635	Negative charged surface: 224.555	Volume: 212.375
Hydrophobic surface: 245.482	Hydrophilic surface: 185.708

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

search links for this molecule:

Parent related molecule:

MMs00025794
ALFAAESAR-ZINC05240090