MMsINC Database Search


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MMsINC code: MMs02666082

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

InChI=1/C17H12ClNO2/c1-21-17(20)13-10-16(12-7-2-4-8-14(12)18)19-15-9-5-3-6-11(13)15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6757 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.48462	SlogP: 4.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0472993	Sterimol/B1: 2.43861	Sterimol/B2: 3.38088	Sterimol/B3: 3.51898
Sterimol/B4: 9.97363	Sterimol/L: 13.7446

Surface and Volume Properties
Accessible surface: 511.697	Positive charged surface: 283.682	Negative charged surface: 219.096	Volume: 271.75
Hydrophobic surface: 467.056	Hydrophilic surface: 44.641

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.