MMsINC Database Search


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MMsINC code: MMs00585433

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)\C=C/C(=O)Nc1ccccc1O

InChI:

InChI=1/C15H12ClNO2/c16-12-8-5-11(6-9-12)7-10-15(19)17-13-3-1-2-4-14(13)18/h1-10,18H,(H,17,19)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7254 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.23303	SlogP: 3.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0975507	Sterimol/B1: 2.09773	Sterimol/B2: 3.74553	Sterimol/B3: 4.62451
Sterimol/B4: 6.61775	Sterimol/L: 13.3245

Surface and Volume Properties
Accessible surface: 486.907	Positive charged surface: 254.132	Negative charged surface: 232.774	Volume: 251.25
Hydrophobic surface: 417.41	Hydrophilic surface: 69.497

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.