MMsINC Database Search


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MMsINC code: MMs01388845

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1NC(=O)COC(=O)c1ncccc1)C

InChI:

InChI=1/C15H13BrN2O3/c1-10-5-6-12(11(16)8-10)18-14(19)9-21-15(20)13-4-2-3-7-17-13/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.482 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -4.22213	SlogP: 2.94802	Reactive groups: 0

Topological Properties
Globularity: 0.00980245	Sterimol/B1: 2.68095	Sterimol/B2: 2.99215	Sterimol/B3: 3.1321
Sterimol/B4: 6.7467	Sterimol/L: 17.8972

Surface and Volume Properties
Accessible surface: 566.506	Positive charged surface: 298.841	Negative charged surface: 267.665	Volume: 285.75
Hydrophobic surface: 467.802	Hydrophilic surface: 98.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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.