MMsINC Database Search


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

MMsINC code: MMs02588672

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1ccccc1NC(=O)C=1COc2c(C=1)cccc2

InChI:

InChI=1/C16H12ClNO2/c17-13-6-2-3-7-14(13)18-16(19)12-9-11-5-1-4-8-15(11)20-10-12/h1-9H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0679 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -4.80379	SlogP: 3.7545	Reactive groups: 0

Topological Properties
Globularity: 0.0204429	Sterimol/B1: 2.65628	Sterimol/B2: 2.90099	Sterimol/B3: 3.13381
Sterimol/B4: 5.68965	Sterimol/L: 16.428

Surface and Volume Properties
Accessible surface: 499.736	Positive charged surface: 248.639	Negative charged surface: 251.097	Volume: 260.125
Hydrophobic surface: 445.971	Hydrophilic surface: 53.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.