MMsINC Database Search


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MMsINC code: MMs02626664

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1C(Nc1ccccc1C(=O)C)C

InChI:

InChI=1/C16H15Cl2NO/c1-10(16-13(17)7-5-8-14(16)18)19-15-9-4-3-6-12(15)11(2)20/h3-10,19H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7738 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -5.0573	SlogP: 5.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0891094	Sterimol/B1: 2.16651	Sterimol/B2: 3.4753	Sterimol/B3: 5.30469
Sterimol/B4: 6.3472	Sterimol/L: 13.5681

Surface and Volume Properties
Accessible surface: 505.366	Positive charged surface: 235.629	Negative charged surface: 269.738	Volume: 280.625
Hydrophobic surface: 463.49	Hydrophilic surface: 41.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.