MMsINC Database Search


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MMsINC code: MMs02686744

Type: Neutral
Formula: C₁₉H₁₄ClNO₂

SMILES:

Clc1ccc(NC(=O)\C(=C\c2occc2)\c2ccccc2)cc1

InChI:

InChI=1/C19H14ClNO2/c20-15-8-10-16(11-9-15)21-19(22)18(13-17-7-4-12-23-17)14-5-2-1-3-6-14/h1-13H,(H,21,22)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9116 kcal/mol

Physical Properties
Molecular Weight: 323.779 g/mol	logS: -6.12404	SlogP: 5.1123	Reactive groups: 0

Topological Properties
Globularity: 0.116843	Sterimol/B1: 2.30793	Sterimol/B2: 3.40319	Sterimol/B3: 3.40672
Sterimol/B4: 10.1054	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 575.084	Positive charged surface: 277.559	Negative charged surface: 297.525	Volume: 304.5
Hydrophobic surface: 554.808	Hydrophilic surface: 20.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.