MMsINC Database Search


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

MMsINC code: MMs03545893

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

ClCC(=O)Nc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C15H12ClNO/c16-9-15(18)17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)14/h1-6,8H,7,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9084 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -5.24951	SlogP: 3.43507	Reactive groups: 1

Topological Properties
Globularity: 0.0143118	Sterimol/B1: 2.57383	Sterimol/B2: 2.85393	Sterimol/B3: 3.98784
Sterimol/B4: 3.99124	Sterimol/L: 16.2089

Surface and Volume Properties
Accessible surface: 474.77	Positive charged surface: 248.143	Negative charged surface: 215.469	Volume: 241.75
Hydrophobic surface: 358.899	Hydrophilic surface: 115.871

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.