MMsINC Database Search


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MMsINC code: MMs02523045

Type: Neutral
Formula: C₁₇H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)NCC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H18BrNO4/c1-22-15-6-8-16(9-7-15)23-11-14(20)10-19-17(21)12-2-4-13(18)5-3-12/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9415 kcal/mol

Physical Properties
Molecular Weight: 380.238 g/mol	logS: -4.31396	SlogP: 2.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0113112	Sterimol/B1: 2.36491	Sterimol/B2: 2.74998	Sterimol/B3: 3.57828
Sterimol/B4: 5.736	Sterimol/L: 21.9786

Surface and Volume Properties
Accessible surface: 629.778	Positive charged surface: 350.472	Negative charged surface: 279.305	Volume: 319.625
Hydrophobic surface: 528.093	Hydrophilic surface: 101.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.