MMsINC Database Search


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MMsINC code: MMs01369169

Type: Neutral
Formula: C₁₅H₁₈BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H18BrNO3/c16-12-7-5-11(6-8-12)9-15(19)20-10-14(18)17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.353 kcal/mol

Physical Properties
Molecular Weight: 340.217 g/mol	logS: -4.04696	SlogP: 2.59357	Reactive groups: 1

Topological Properties
Globularity: 0.0431001	Sterimol/B1: 2.44818	Sterimol/B2: 3.3721	Sterimol/B3: 4.1004
Sterimol/B4: 4.8101	Sterimol/L: 19.1624

Surface and Volume Properties
Accessible surface: 578.667	Positive charged surface: 339.571	Negative charged surface: 239.096	Volume: 290.125
Hydrophobic surface: 498.825	Hydrophilic surface: 79.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.