MMsINC Database Search


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MMsINC code: MMs03390193

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cccc2)c(c1)C(OCC)=O

InChI:

InChI=1/C18H13Cl2NO2/c1-2-23-18(22)13-10-17(11-7-8-14(19)15(20)9-11)21-16-6-4-3-5-12(13)16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0409 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -6.54612	SlogP: 5.3853	Reactive groups: 0

Topological Properties
Globularity: 0.00905351	Sterimol/B1: 2.28119	Sterimol/B2: 2.42663	Sterimol/B3: 2.54482
Sterimol/B4: 11.029	Sterimol/L: 14.5312

Surface and Volume Properties
Accessible surface: 578.777	Positive charged surface: 267.751	Negative charged surface: 299.919	Volume: 306.875
Hydrophobic surface: 504.866	Hydrophilic surface: 73.911

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

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Ions/Tautomers related molecules: no related molecules available.