MMsINC Database Search


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MMsINC code: MMs01525675

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C17H16BrNO4/c1-22-15-5-3-2-4-13(15)10-19-16(20)11-23-17(21)12-6-8-14(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8955 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.84785	SlogP: 3.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0523341	Sterimol/B1: 2.30342	Sterimol/B2: 3.24739	Sterimol/B3: 4.45732
Sterimol/B4: 7.16028	Sterimol/L: 19.9868

Surface and Volume Properties
Accessible surface: 620.566	Positive charged surface: 345.508	Negative charged surface: 275.058	Volume: 319.375
Hydrophobic surface: 525.259	Hydrophilic surface: 95.307

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.