MMsINC Database Search


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MMsINC code: MMs01044630

Type: Neutral
Formula: C₁₆H₁₀BrNO₄

SMILES:

Brc1ccccc1C(=O)NC=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C16H10BrNO4/c17-11-7-3-1-5-9(11)15(20)18-13-14(19)10-6-2-4-8-12(10)22-16(13)21/h1-8,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.798 kcal/mol

Physical Properties
Molecular Weight: 360.163 g/mol	logS: -5.54149	SlogP: 3.0247	Reactive groups: 0

Topological Properties
Globularity: 0.0367238	Sterimol/B1: 2.81364	Sterimol/B2: 3.23237	Sterimol/B3: 3.75246
Sterimol/B4: 5.75842	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 519.186	Positive charged surface: 235.447	Negative charged surface: 283.738	Volume: 275.625
Hydrophobic surface: 413.117	Hydrophilic surface: 106.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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.