MMsINC Database Search


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MMsINC code: MMs00610106

Type: Neutral
Formula: C₁₅H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C15H18BrNO/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5053 kcal/mol

Physical Properties
Molecular Weight: 308.219 g/mol	logS: -4.58875	SlogP: 4.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0509861	Sterimol/B1: 2.51574	Sterimol/B2: 3.11884	Sterimol/B3: 3.73033
Sterimol/B4: 5.16341	Sterimol/L: 18.006

Surface and Volume Properties
Accessible surface: 528.688	Positive charged surface: 298.109	Negative charged surface: 230.579	Volume: 273.75
Hydrophobic surface: 475.888	Hydrophilic surface: 52.8

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.