MMsINC Database Search


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MMsINC code: MMs01373022

Type: Neutral
Formula: C₁₄H₁₈BrNO₃

SMILES:

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

InChI:

InChI=1/C14H18BrNO3/c1-2-3-8-16-13(17)10-19-14(18)9-11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7542 kcal/mol

Physical Properties
Molecular Weight: 328.206 g/mol	logS: -4.13524	SlogP: 2.45107	Reactive groups: 1

Topological Properties
Globularity: 0.0344903	Sterimol/B1: 3.30883	Sterimol/B2: 3.61914	Sterimol/B3: 3.63248
Sterimol/B4: 4.29365	Sterimol/L: 20.7486

Surface and Volume Properties
Accessible surface: 581.559	Positive charged surface: 342.941	Negative charged surface: 238.618	Volume: 283.25
Hydrophobic surface: 468.236	Hydrophilic surface: 113.323

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.