MMsINC Database Search


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

MMsINC code: MMs00296066

Type: Neutral
Formula: C₁₄H₁₀ClNO₂

SMILES:

Clc1c2c3c(cc1)C(=O)N(CC)C(=O)c3ccc2

InChI:

InChI=1/C14H10ClNO2/c1-2-16-13(17)9-5-3-4-8-11(15)7-6-10(12(8)9)14(16)18/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3831 kcal/mol

Physical Properties
Molecular Weight: 259.692 g/mol	logS: -4.87411	SlogP: 3.1091	Reactive groups: 0

Topological Properties
Globularity: 0.0412739	Sterimol/B1: 2.03559	Sterimol/B2: 3.41448	Sterimol/B3: 4.80874
Sterimol/B4: 4.87392	Sterimol/L: 13.3613

Surface and Volume Properties
Accessible surface: 441.183	Positive charged surface: 212.554	Negative charged surface: 215.654	Volume: 227.625
Hydrophobic surface: 359.184	Hydrophilic surface: 81.999

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

Ions/Tautomers related molecules: no related molecules available.