MMsINC Database Search


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MMsINC code: MMs02340177

Type: Neutral
Formula: C₁₄H₉BrO₃

SMILES:

BrC1c2c(C(=O)c3c1cccc3O)c(O)ccc2

InChI:

InChI=1/C14H9BrO3/c15-13-7-3-1-5-9(16)11(7)14(18)12-8(13)4-2-6-10(12)17/h1-6,13,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6658 kcal/mol

Physical Properties
Molecular Weight: 305.127 g/mol	logS: -3.92328	SlogP: 3.222	Reactive groups: 0

Topological Properties
Globularity: 0.0279616	Sterimol/B1: 2.64362	Sterimol/B2: 3.22793	Sterimol/B3: 4.492
Sterimol/B4: 5.26837	Sterimol/L: 12.1144

Surface and Volume Properties
Accessible surface: 436.438	Positive charged surface: 213.973	Negative charged surface: 222.466	Volume: 233
Hydrophobic surface: 254.446	Hydrophilic surface: 181.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.