MMsINC Database Search


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MMsINC code: MMs01981761

Type: Neutral
Formula: C₁₄H₉BrO₄

SMILES:

Brc1oc(cc1)C=1Oc2c(cc(cc2)C)C(=O)C=1O

InChI:

InChI=1/C14H9BrO4/c1-7-2-3-9-8(6-7)12(16)13(17)14(19-9)10-4-5-11(15)18-10/h2-6,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.774 kcal/mol

Physical Properties
Molecular Weight: 321.126 g/mol	logS: -5.84971	SlogP: 3.85242	Reactive groups: 1

Topological Properties
Globularity: 0.00631395	Sterimol/B1: 2.14282	Sterimol/B2: 2.51281	Sterimol/B3: 4.25296
Sterimol/B4: 4.65171	Sterimol/L: 15.9167

Surface and Volume Properties
Accessible surface: 488.964	Positive charged surface: 227.9	Negative charged surface: 261.064	Volume: 246
Hydrophobic surface: 407.036	Hydrophilic surface: 81.928

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.