MMsINC Database Search


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MMsINC code: MMs02332620

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(OCC)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6764 kcal/mol

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

Topological Properties
Globularity: 0.00909661	Sterimol/B1: 1.969	Sterimol/B2: 2.42734	Sterimol/B3: 2.54424
Sterimol/B4: 10.8489	Sterimol/L: 13.6507

Surface and Volume Properties
Accessible surface: 578.024	Positive charged surface: 265.214	Negative charged surface: 301.169	Volume: 306.5
Hydrophobic surface: 504.903	Hydrophilic surface: 73.121

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.