MMsINC Database Search


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MMsINC code: MMs01383506

Type: Neutral
Formula: C₁₄H₁₁BrClNO₃

SMILES:

Brc1ccc(OCCOC(=O)c2cccnc2Cl)cc1

InChI:

InChI=1/C14H11BrClNO3/c15-10-3-5-11(6-4-10)19-8-9-20-14(18)12-2-1-7-17-13(12)16/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2251 kcal/mol

Physical Properties
Molecular Weight: 356.603 g/mol	logS: -4.48913	SlogP: 3.7333	Reactive groups: 0

Topological Properties
Globularity: 0.0490063	Sterimol/B1: 2.46376	Sterimol/B2: 2.56092	Sterimol/B3: 4.0874
Sterimol/B4: 6.43622	Sterimol/L: 16.8981

Surface and Volume Properties
Accessible surface: 552.59	Positive charged surface: 266.568	Negative charged surface: 286.022	Volume: 280.125
Hydrophobic surface: 498.115	Hydrophilic surface: 54.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.