MMsINC Database Search


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MMsINC code: MMs02306407

Type: Neutral
Formula: C₁₀H₁₁BrO

SMILES:

Brc1ccc(OCC(C)=C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3232 kcal/mol

Physical Properties
Molecular Weight: 227.101 g/mol	logS: -3.03883	SlogP: 3.404	Reactive groups: 0

Topological Properties
Globularity: 0.0156737	Sterimol/B1: 2.37527	Sterimol/B2: 2.51219	Sterimol/B3: 3.06236
Sterimol/B4: 4.64758	Sterimol/L: 13.8455

Surface and Volume Properties
Accessible surface: 408.283	Positive charged surface: 188.608	Negative charged surface: 219.675	Volume: 193
Hydrophobic surface: 362.295	Hydrophilic surface: 45.988

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.