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MMsINC code: MMs00591466

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

ClC1=C(Nc2cc(ccc2O)C)C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H15ClN2O3/c1-11-7-8-14(22)13(9-11)20-16-15(19)17(23)21(18(16)24)10-12-5-3-2-4-6-12/h2-9,20,22H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0679 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.06614	SlogP: 3.50722	Reactive groups: 1

Topological Properties
Globularity: 0.134951	Sterimol/B1: 1.969	Sterimol/B2: 4.5403	Sterimol/B3: 5.66911
Sterimol/B4: 7.40043	Sterimol/L: 15.3038

Surface and Volume Properties
Accessible surface: 565.515	Positive charged surface: 294.134	Negative charged surface: 271.38	Volume: 308.375
Hydrophobic surface: 447.234	Hydrophilic surface: 118.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.