MMsINC Database Search


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MMsINC code: MMs02334198

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1cc2c(cc1)c(CC=C)c(O)cc2

InChI:

InChI=1/C13H11BrO/c1-2-3-12-11-6-5-10(14)8-9(11)4-7-13(12)15/h2,4-8,15H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.95 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -5.14936	SlogP: 4.03637	Reactive groups: 0

Topological Properties
Globularity: 0.0677842	Sterimol/B1: 2.39979	Sterimol/B2: 3.33721	Sterimol/B3: 3.55561
Sterimol/B4: 6.18028	Sterimol/L: 12.9941

Surface and Volume Properties
Accessible surface: 427.08	Positive charged surface: 191.683	Negative charged surface: 226.518	Volume: 221.375
Hydrophobic surface: 348.105	Hydrophilic surface: 78.975

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.