MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02550036

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1ccc(NC(C(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C14H12ClNO2/c15-11-6-8-12(9-7-11)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6083 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -3.93982	SlogP: 2.3386	Reactive groups: 0

Topological Properties
Globularity: 0.120062	Sterimol/B1: 3.30251	Sterimol/B2: 3.43082	Sterimol/B3: 5.00139
Sterimol/B4: 5.4403	Sterimol/L: 15.2616

Surface and Volume Properties
Accessible surface: 473.184	Positive charged surface: 197.755	Negative charged surface: 275.429	Volume: 240.5
Hydrophobic surface: 389.726	Hydrophilic surface: 83.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02550035
OAKWOOD-ZINC04253352