MMsINC Database Search


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MMsINC code: MMs01969356

Type: Neutral
Formula: C₁₈H₁₄BrClO₃

SMILES:

BrCCOc1cc2OC(=O)C(c3ccc(Cl)cc3)=C(c2cc1)C

InChI:

InChI=1/C18H14BrClO3/c1-11-15-7-6-14(22-9-8-19)10-16(15)23-18(21)17(11)12-2-4-13(20)5-3-12/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.287 kcal/mol

Physical Properties
Molecular Weight: 393.664 g/mol	logS: -6.75709	SlogP: 4.9634	Reactive groups: 1

Topological Properties
Globularity: 0.0354197	Sterimol/B1: 2.23584	Sterimol/B2: 2.91804	Sterimol/B3: 3.73859
Sterimol/B4: 6.14885	Sterimol/L: 19.1983

Surface and Volume Properties
Accessible surface: 585.154	Positive charged surface: 258.467	Negative charged surface: 326.687	Volume: 319.25
Hydrophobic surface: 434.557	Hydrophilic surface: 150.597

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.