MMsINC Database Search


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MMsINC code: MMs01552533

Type: Neutral
Formula: C₁₆H₁₄BrNO₅

SMILES:

Brc1cc(C(OCC(=O)Nc2ccccc2OC)=O)c(O)cc1

InChI:

InChI=1/C16H14BrNO5/c1-22-14-5-3-2-4-12(14)18-15(20)9-23-16(21)11-8-10(17)6-7-13(11)19/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5587 kcal/mol

Physical Properties
Molecular Weight: 380.194 g/mol	logS: -4.54186	SlogP: 2.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0164406	Sterimol/B1: 2.44458	Sterimol/B2: 2.55279	Sterimol/B3: 3.49222
Sterimol/B4: 7.6701	Sterimol/L: 16.9489

Surface and Volume Properties
Accessible surface: 593.221	Positive charged surface: 332.817	Negative charged surface: 260.403	Volume: 304.125
Hydrophobic surface: 468.92	Hydrophilic surface: 124.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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.