MMsINC Database Search


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MMsINC code: MMs02999231

Type: Neutral
Formula: C₁₁H₁₅BrO

SMILES:

BrC(Cc1ccc(OC)cc1C)C

InChI:

InChI=1/C11H15BrO/c1-8-6-11(13-3)5-4-10(8)7-9(2)12/h4-6,9H,7H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6207 kcal/mol

Physical Properties
Molecular Weight: 243.144 g/mol	logS: -3.36495	SlogP: 3.74939	Reactive groups: 0

Topological Properties
Globularity: 0.0629181	Sterimol/B1: 2.26871	Sterimol/B2: 2.78688	Sterimol/B3: 3.63392
Sterimol/B4: 6.75776	Sterimol/L: 13.0734

Surface and Volume Properties
Accessible surface: 420.343	Positive charged surface: 251.345	Negative charged surface: 168.999	Volume: 212.5
Hydrophobic surface: 319.591	Hydrophilic surface: 100.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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.