MMsINC Database Search


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MMsINC code: MMs02644881

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(NC(=O)c2cc3c(cc2OC)cccc3)cc(Cl)c1

InChI:

InChI=1/C18H13Cl2NO2/c1-23-17-7-12-5-3-2-4-11(12)6-16(17)18(22)21-15-9-13(19)8-14(20)10-15/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8711 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -6.75171	SlogP: 5.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0175227	Sterimol/B1: 2.40568	Sterimol/B2: 2.98866	Sterimol/B3: 3.55841
Sterimol/B4: 8.72303	Sterimol/L: 16.2309

Surface and Volume Properties
Accessible surface: 576.156	Positive charged surface: 269.252	Negative charged surface: 295.832	Volume: 302.25
Hydrophobic surface: 542.067	Hydrophilic surface: 34.089

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.