MMsINC Database Search


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

MMsINC code: MMs02703178

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO

SMILES:

Clc1cc(cc(Cl)c1OC)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C17H13Cl2NO/c1-11-3-5-13(6-4-11)14(10-20)7-12-8-15(18)17(21-2)16(19)9-12/h3-9H,1-2H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6945 kcal/mol

Physical Properties
Molecular Weight: 318.203 g/mol	logS: -6.012	SlogP: 5.3746	Reactive groups: 0

Topological Properties
Globularity: 0.0579609	Sterimol/B1: 3.32347	Sterimol/B2: 4.16307	Sterimol/B3: 4.21065
Sterimol/B4: 4.96938	Sterimol/L: 17.2997

Surface and Volume Properties
Accessible surface: 549.184	Positive charged surface: 269.865	Negative charged surface: 279.319	Volume: 291.375
Hydrophobic surface: 488.781	Hydrophilic surface: 60.403

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.