MMsINC Database Search


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MMsINC code: MMs02333569

Type: Neutral
Formula: C₁₀H₁₁BrO

SMILES:

BrC(C(=O)c1ccccc1)CC

InChI:

InChI=1/C10H11BrO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8977 kcal/mol

Physical Properties
Molecular Weight: 227.101 g/mol	logS: -3.3123	SlogP: 3.4627	Reactive groups: 0

Topological Properties
Globularity: 0.06837	Sterimol/B1: 2.51079	Sterimol/B2: 3.28426	Sterimol/B3: 3.90705
Sterimol/B4: 5.0551	Sterimol/L: 11.3807

Surface and Volume Properties
Accessible surface: 389.723	Positive charged surface: 176.614	Negative charged surface: 213.109	Volume: 189.5
Hydrophobic surface: 262.493	Hydrophilic surface: 127.23

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.