MMsINC Database Search


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MMsINC code: MMs01580105

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1ncccc1)C

InChI:

InChI=1/C16H15BrN2O3/c1-11(12-5-7-13(17)8-6-12)19-15(20)10-22-16(21)14-4-2-3-9-18-14/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3245 kcal/mol

Physical Properties
Molecular Weight: 363.211 g/mol	logS: -4.01946	SlogP: 2.9738	Reactive groups: 0

Topological Properties
Globularity: 0.0401141	Sterimol/B1: 2.23289	Sterimol/B2: 2.39093	Sterimol/B3: 5.18902
Sterimol/B4: 5.60814	Sterimol/L: 19.5578

Surface and Volume Properties
Accessible surface: 595.22	Positive charged surface: 308.379	Negative charged surface: 286.841	Volume: 302.75
Hydrophobic surface: 473.229	Hydrophilic surface: 121.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.