MMsINC Database Search


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MMsINC code: MMs01084544

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1cc(C(=O)NC2CCCCC2)c(O)c2c1cccc2

InChI:

InChI=1/C17H18BrNO2/c18-15-10-14(16(20)13-9-5-4-8-12(13)15)17(21)19-11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6878 kcal/mol

Physical Properties
Molecular Weight: 348.24 g/mol	logS: -5.60847	SlogP: 4.3704	Reactive groups: 0

Topological Properties
Globularity: 0.0365032	Sterimol/B1: 3.10633	Sterimol/B2: 3.35116	Sterimol/B3: 4.52185
Sterimol/B4: 5.33067	Sterimol/L: 16.6125

Surface and Volume Properties
Accessible surface: 541.977	Positive charged surface: 303.154	Negative charged surface: 227.752	Volume: 296.5
Hydrophobic surface: 476.041	Hydrophilic surface: 65.936

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: no related molecules available.