MMsINC Database Search


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MMsINC code: MMs00559722

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C=1OC(=O)/C(/N=1)=C/C(=C\c1ccccc1)/C

InChI:

InChI=1/C19H13Cl2NO2/c1-12(9-13-5-3-2-4-6-13)10-17-19(23)24-18(22-17)15-8-7-14(20)11-16(15)21/h2-11H,1H3/b12-9+,17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.139 kcal/mol

Physical Properties
Molecular Weight: 358.224 g/mol	logS: -7.67526	SlogP: 5.2842	Reactive groups: 0

Topological Properties
Globularity: 0.0147423	Sterimol/B1: 2.23031	Sterimol/B2: 3.1749	Sterimol/B3: 5.15575
Sterimol/B4: 6.18907	Sterimol/L: 17.1507

Surface and Volume Properties
Accessible surface: 562.91	Positive charged surface: 251.699	Negative charged surface: 311.211	Volume: 313
Hydrophobic surface: 484.151	Hydrophilic surface: 78.759

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.