MMsINC Database Search


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MMsINC code: MMs01511771

Type: Neutral
Formula: C₁₇H₁₁BrO₄

SMILES:

Brc1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C17H11BrO4/c1-10-7-16(19)22-15-9-13(5-6-14(10)15)21-17(20)11-3-2-4-12(18)8-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1284 kcal/mol

Physical Properties
Molecular Weight: 359.175 g/mol	logS: -6.30585	SlogP: 3.9906	Reactive groups: 0

Topological Properties
Globularity: 0.0487456	Sterimol/B1: 2.77441	Sterimol/B2: 2.96033	Sterimol/B3: 5.06247
Sterimol/B4: 6.24633	Sterimol/L: 16.4769

Surface and Volume Properties
Accessible surface: 549.739	Positive charged surface: 238.409	Negative charged surface: 311.33	Volume: 286.875
Hydrophobic surface: 451.579	Hydrophilic surface: 98.16

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.