MMsINC Database Search


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MMsINC code: MMs02842657

Type: Neutral
Formula: C₁₇H₁₈BrNO₄

SMILES:

Brc1cc(-c2ccccc2)c(OCCO)c(c1)C(=O)NCCO

InChI:

InChI=1/C17H18BrNO4/c18-13-10-14(12-4-2-1-3-5-12)16(23-9-8-21)15(11-13)17(22)19-6-7-20/h1-5,10-11,20-21H,6-9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2895 kcal/mol

Physical Properties
Molecular Weight: 380.238 g/mol	logS: -4.69308	SlogP: 2.2093	Reactive groups: 0

Topological Properties
Globularity: 0.0598477	Sterimol/B1: 3.31544	Sterimol/B2: 3.50465	Sterimol/B3: 5.70779
Sterimol/B4: 6.77497	Sterimol/L: 16.1243

Surface and Volume Properties
Accessible surface: 588.08	Positive charged surface: 368.868	Negative charged surface: 216.308	Volume: 319.625
Hydrophobic surface: 471.349	Hydrophilic surface: 116.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.