MMsINC Database Search


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MMsINC code: MMs02281780

Type: Neutral
Formula: C₁₀H₁₃BrO

SMILES:

BrCCCc1ccccc1OC

InChI:

InChI=1/C10H13BrO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6529 kcal/mol

Physical Properties
Molecular Weight: 229.117 g/mol	logS: -2.76559	SlogP: 3.02267	Reactive groups: 1

Topological Properties
Globularity: 0.0922579	Sterimol/B1: 2.47642	Sterimol/B2: 2.8161	Sterimol/B3: 3.95462
Sterimol/B4: 7.45299	Sterimol/L: 12.0021

Surface and Volume Properties
Accessible surface: 418.173	Positive charged surface: 243.487	Negative charged surface: 174.685	Volume: 197.25
Hydrophobic surface: 320.019	Hydrophilic surface: 98.154

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.