MMsINC Database Search


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MMsINC code: MMs00591935

Type: Neutral
Formula: C₁₄H₁₀BrClO₃

SMILES:

Brc1cc(OCC(Oc2ccccc2Cl)=O)ccc1

InChI:

InChI=1/C14H10BrClO3/c15-10-4-3-5-11(8-10)18-9-14(17)19-13-7-2-1-6-12(13)16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0404 kcal/mol

Physical Properties
Molecular Weight: 341.588 g/mol	logS: -5.40044	SlogP: 4.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0566221	Sterimol/B1: 2.38577	Sterimol/B2: 4.13144	Sterimol/B3: 4.72838
Sterimol/B4: 5.79921	Sterimol/L: 16.2698

Surface and Volume Properties
Accessible surface: 524.077	Positive charged surface: 209.107	Negative charged surface: 314.969	Volume: 264.75
Hydrophobic surface: 482.136	Hydrophilic surface: 41.941

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.