MMsINC Database Search


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

MMsINC code: MMs02659113

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1ccc(cc1)C(=O)c1c[nH]cc1-c1ccccc1

InChI:

InChI=1/C17H12ClNO/c18-14-8-6-13(7-9-14)17(20)16-11-19-10-15(16)12-4-2-1-3-5-12/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7394 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -5.06158	SlogP: 4.5661	Reactive groups: 0

Topological Properties
Globularity: 0.0548896	Sterimol/B1: 2.45062	Sterimol/B2: 3.04782	Sterimol/B3: 3.17778
Sterimol/B4: 6.96681	Sterimol/L: 15.6415

Surface and Volume Properties
Accessible surface: 498.287	Positive charged surface: 230.852	Negative charged surface: 267.436	Volume: 265.875
Hydrophobic surface: 409.541	Hydrophilic surface: 88.746

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.