MMsINC Database Search


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MMsINC code: MMs00012269

Type: Neutral
Formula: C₉H₁₁BrO

SMILES:

BrCCOCc1ccccc1

InChI:

InChI=1/C9H11BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9057 kcal/mol

Physical Properties
Molecular Weight: 215.09 g/mol	logS: -2.59461	SlogP: 2.8645	Reactive groups: 1

Topological Properties
Globularity: 0.103773	Sterimol/B1: 3.29489	Sterimol/B2: 3.73195	Sterimol/B3: 3.76951
Sterimol/B4: 3.89254	Sterimol/L: 12.1988

Surface and Volume Properties
Accessible surface: 401.021	Positive charged surface: 215.89	Negative charged surface: 185.131	Volume: 182.25
Hydrophobic surface: 302.986	Hydrophilic surface: 98.035

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.