MMsINC Database Search


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MMsINC code: MMs02321496

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

Brc1ccc(cc1)-c1ccc(cc1)C(O)C

InChI:

InChI=1/C14H13BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-10,16H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4856 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.99988	SlogP: 4.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0332634	Sterimol/B1: 2.14824	Sterimol/B2: 3.71842	Sterimol/B3: 3.7563
Sterimol/B4: 4.0437	Sterimol/L: 15.7307

Surface and Volume Properties
Accessible surface: 467.913	Positive charged surface: 205.348	Negative charged surface: 250.492	Volume: 238.75
Hydrophobic surface: 401.1	Hydrophilic surface: 66.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.