MMsINC Database Search


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MMsINC code: MMs02339496

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

Brc1ccc(cc1)Cc1cc(ccc1O)C

InChI:

InChI=1/C14H13BrO/c1-10-2-7-14(16)12(8-10)9-11-3-5-13(15)6-4-11/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1507 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.39017	SlogP: 4.05389	Reactive groups: 0

Topological Properties
Globularity: 0.136294	Sterimol/B1: 2.68904	Sterimol/B2: 3.79897	Sterimol/B3: 4.09345
Sterimol/B4: 6.11476	Sterimol/L: 13.7546

Surface and Volume Properties
Accessible surface: 464.027	Positive charged surface: 229.513	Negative charged surface: 234.514	Volume: 240.75
Hydrophobic surface: 430.461	Hydrophilic surface: 33.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.