MMsINC Database Search


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MMsINC code: MMs02309356

Type: Neutral
Formula: C₁₀H₁₁BrO₂

SMILES:

BrCCCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C10H11BrO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8491 kcal/mol

Physical Properties
Molecular Weight: 243.1 g/mol	logS: -2.68461	SlogP: 2.71227	Reactive groups: 1

Topological Properties
Globularity: 0.059764	Sterimol/B1: 2.48418	Sterimol/B2: 2.54874	Sterimol/B3: 4.43808
Sterimol/B4: 4.83028	Sterimol/L: 14.032

Surface and Volume Properties
Accessible surface: 417.201	Positive charged surface: 206.607	Negative charged surface: 210.594	Volume: 197.625
Hydrophobic surface: 227.782	Hydrophilic surface: 189.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02309357
NCID-ZINC01673500