MMsINC Database Search


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MMsINC code: MMs03039402

Type: Ionized
Formula: C₁₁H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)C(N)(C(=O)[O-])C1CC1

InChI:

InChI=1/C11H12ClNO2/c12-9-5-3-8(4-6-9)11(13,10(14)15)7-1-2-7/h3-7H,1-2,13H2,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6634 kcal/mol

Physical Properties
Molecular Weight: 224.667 g/mol	logS: -2.66909	SlogP: 0.9654	Reactive groups: 0

Topological Properties
Globularity: 0.257329	Sterimol/B1: 2.81961	Sterimol/B2: 2.88065	Sterimol/B3: 4.12897
Sterimol/B4: 5.38891	Sterimol/L: 12.2259

Surface and Volume Properties
Accessible surface: 407.975	Positive charged surface: 184.962	Negative charged surface: 223.013	Volume: 207
Hydrophobic surface: 270.698	Hydrophilic surface: 137.277

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:

MMs03039401
PUBCHEM-ZINC03677386