MMsINC Database Search


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

MMsINC code: MMs00632251

Type: Neutral
Formula: C₂₀H₁₄ClNO₂

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=O)c1occc1

InChI:

InChI=1/C20H14ClNO2/c21-17-8-3-1-6-14(17)12-22-13-16(15-7-2-4-9-18(15)22)20(23)19-10-5-11-24-19/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4348 kcal/mol

Physical Properties
Molecular Weight: 335.79 g/mol	logS: -5.89536	SlogP: 5.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0923014	Sterimol/B1: 2.79838	Sterimol/B2: 4.07039	Sterimol/B3: 4.50275
Sterimol/B4: 8.09111	Sterimol/L: 14.5997

Surface and Volume Properties
Accessible surface: 547.542	Positive charged surface: 258.29	Negative charged surface: 284.421	Volume: 313.875
Hydrophobic surface: 494.413	Hydrophilic surface: 53.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.