MMsINC Database Search


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MMsINC code: MMs01332694

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₅

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C17H15BrN2O5/c1-2-24-17(23)13-5-3-4-6-14(13)20-15(21)10-25-16(22)11-7-12(18)9-19-8-11/h3-9H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5679 kcal/mol

Physical Properties
Molecular Weight: 407.22 g/mol	logS: -4.30423	SlogP: 2.8163	Reactive groups: 0

Topological Properties
Globularity: 0.0242529	Sterimol/B1: 2.49623	Sterimol/B2: 2.55047	Sterimol/B3: 4.01853
Sterimol/B4: 8.62817	Sterimol/L: 19.8713

Surface and Volume Properties
Accessible surface: 638.375	Positive charged surface: 366.509	Negative charged surface: 271.866	Volume: 329
Hydrophobic surface: 495.497	Hydrophilic surface: 142.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.