MMsINC Database Search


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

MMsINC code: MMs00595703

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(NC(=O)C(O)c2ccccc2)cc1

InChI:

InChI=1/C14H12ClNO2/c15-11-6-8-12(9-7-11)16-14(18)13(17)10-4-2-1-3-5-10/h1-9,13,17H,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5546 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.88662	SlogP: 3.1076	Reactive groups: 0

Topological Properties
Globularity: 0.132585	Sterimol/B1: 2.23	Sterimol/B2: 3.40289	Sterimol/B3: 4.77699
Sterimol/B4: 5.2945	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 477.548	Positive charged surface: 219.054	Negative charged surface: 258.494	Volume: 240.5
Hydrophobic surface: 405.249	Hydrophilic surface: 72.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.