MMsINC Database Search


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MMsINC code: MMs01075188

Type: Neutral
Formula: C₁₀H₁₀BrNO

SMILES:

Brc1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C10H10BrNO/c11-8-3-1-7(2-4-8)10(13)12-9-5-6-9/h1-4,9H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7287 kcal/mol

Physical Properties
Molecular Weight: 240.1 g/mol	logS: -3.17378	SlogP: 2.3413	Reactive groups: 0

Topological Properties
Globularity: 0.0358618	Sterimol/B1: 2.54439	Sterimol/B2: 2.7139	Sterimol/B3: 2.94495
Sterimol/B4: 5.26942	Sterimol/L: 13.7384

Surface and Volume Properties
Accessible surface: 413.93	Positive charged surface: 190.38	Negative charged surface: 223.551	Volume: 195.5
Hydrophobic surface: 330.143	Hydrophilic surface: 83.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.