MMsINC Database Search


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MMsINC code: MMs00230791

Type: Neutral
Formula: C₁₄H₁₀BrCl₂NO₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C14H10BrCl2NO2/c1-20-13-5-2-8(6-10(13)15)14(19)18-9-3-4-11(16)12(17)7-9/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.355 kcal/mol

Physical Properties
Molecular Weight: 375.049 g/mol	logS: -5.96422	SlogP: 5.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0155206	Sterimol/B1: 2.51078	Sterimol/B2: 3.09141	Sterimol/B3: 4.47124
Sterimol/B4: 5.70958	Sterimol/L: 17.6055

Surface and Volume Properties
Accessible surface: 542.211	Positive charged surface: 219.342	Negative charged surface: 322.869	Volume: 281.125
Hydrophobic surface: 502.28	Hydrophilic surface: 39.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.