MMsINC Database Search


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MMsINC code: MMs01233737

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(Cl)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.808 kcal/mol

Physical Properties
Molecular Weight: 324.605 g/mol	logS: -5.34002	SlogP: 4.66322	Reactive groups: 0

Topological Properties
Globularity: 0.0194811	Sterimol/B1: 2.12958	Sterimol/B2: 2.75024	Sterimol/B3: 3.44943
Sterimol/B4: 7.71894	Sterimol/L: 14.1804

Surface and Volume Properties
Accessible surface: 501.939	Positive charged surface: 190.331	Negative charged surface: 311.608	Volume: 259.375
Hydrophobic surface: 472.668	Hydrophilic surface: 29.271

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.