MMsINC Database Search


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MMsINC code: MMs00120280

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1ccc(cc1)C(=O)Nc1cccc(Cl)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9767 kcal/mol

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

Topological Properties
Globularity: 0.021986	Sterimol/B1: 2.03265	Sterimol/B2: 2.32748	Sterimol/B3: 2.86785
Sterimol/B4: 6.51977	Sterimol/L: 15.8601

Surface and Volume Properties
Accessible surface: 493.894	Positive charged surface: 188.665	Negative charged surface: 305.229	Volume: 259.625
Hydrophobic surface: 462.861	Hydrophilic surface: 31.033

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.