MMsINC Database Search


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MMsINC code: MMs01563798

Type: Neutral
Formula: C₁₈H₂₄BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NC1CCCC(C)C1C)=O

InChI:

InChI=1/C18H24BrNO3/c1-12-4-3-5-16(13(12)2)20-17(21)11-23-18(22)10-14-6-8-15(19)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2056 kcal/mol

Physical Properties
Molecular Weight: 382.298 g/mol	logS: -5.27917	SlogP: 3.47567	Reactive groups: 1

Topological Properties
Globularity: 0.0410689	Sterimol/B1: 2.3855	Sterimol/B2: 3.11865	Sterimol/B3: 3.91052
Sterimol/B4: 5.83615	Sterimol/L: 20.6481

Surface and Volume Properties
Accessible surface: 632.685	Positive charged surface: 374.941	Negative charged surface: 257.744	Volume: 338.625
Hydrophobic surface: 519.85	Hydrophilic surface: 112.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.