MMsINC Database Search


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MMsINC code: MMs00079182

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1ccc(NC(=O)c2cc(ccc2)C)cc1Cl

InChI:

InChI=1/C14H11BrClNO/c1-9-3-2-4-10(7-9)14(18)17-11-5-6-12(15)13(16)8-11/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6265 kcal/mol

Physical Properties
Molecular Weight: 324.605 g/mol	logS: -5.65347	SlogP: 4.66322	Reactive groups: 0

Topological Properties
Globularity: 0.0201109	Sterimol/B1: 2.53532	Sterimol/B2: 3.38624	Sterimol/B3: 3.53181
Sterimol/B4: 5.75792	Sterimol/L: 16.1415

Surface and Volume Properties
Accessible surface: 500.48	Positive charged surface: 204.754	Negative charged surface: 295.726	Volume: 259.625
Hydrophobic surface: 463.828	Hydrophilic surface: 36.652

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.