MMsINC Database Search


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MMsINC code: MMs00735819

Type: Neutral
Formula: C₁₄H₁₃BrO₃

SMILES:

Brc1cc2c(cc1)c(CC(OC)=O)c(OC)cc2

InChI:

InChI=1/C14H13BrO3/c1-17-13-6-3-9-7-10(15)4-5-11(9)12(13)8-14(16)18-2/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0952 kcal/mol

Physical Properties
Molecular Weight: 309.159 g/mol	logS: -4.84673	SlogP: 3.32637	Reactive groups: 1

Topological Properties
Globularity: 0.0996271	Sterimol/B1: 2.00733	Sterimol/B2: 3.06948	Sterimol/B3: 3.12616
Sterimol/B4: 8.64542	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 492.648	Positive charged surface: 287.319	Negative charged surface: 195.924	Volume: 254.5
Hydrophobic surface: 457.386	Hydrophilic surface: 35.262

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.