MMsINC Database Search


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MMsINC code: MMs00609570

Type: Neutral
Formula: C₁₄H₁₀BrClO₃

SMILES:

Brc1cc(Cl)c(OC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C14H10BrClO3/c1-18-11-5-2-9(3-6-11)14(17)19-13-7-4-10(15)8-12(13)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1142 kcal/mol

Physical Properties
Molecular Weight: 341.588 g/mol	logS: -5.374	SlogP: 4.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0600255	Sterimol/B1: 2.28618	Sterimol/B2: 3.6541	Sterimol/B3: 4.45251
Sterimol/B4: 4.89097	Sterimol/L: 17.6407

Surface and Volume Properties
Accessible surface: 522.062	Positive charged surface: 231.4	Negative charged surface: 290.662	Volume: 263.625
Hydrophobic surface: 486.472	Hydrophilic surface: 35.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.