MMsINC Database Search


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MMsINC code: MMs00603534

Type: Neutral
Formula: C₁₄H₁₁BrO₂

SMILES:

Brc1ccc(OC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C14H11BrO2/c15-12-6-8-13(9-7-12)17-14(16)10-11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3281 kcal/mol

Physical Properties
Molecular Weight: 291.144 g/mol	logS: -4.6508	SlogP: 3.59717	Reactive groups: 0

Topological Properties
Globularity: 0.0952286	Sterimol/B1: 2.88121	Sterimol/B2: 3.60608	Sterimol/B3: 3.89055
Sterimol/B4: 4.98667	Sterimol/L: 15.231

Surface and Volume Properties
Accessible surface: 491.679	Positive charged surface: 227.14	Negative charged surface: 264.539	Volume: 241.875
Hydrophobic surface: 463.072	Hydrophilic surface: 28.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.