MMsINC Database Search


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MMsINC code: MMs02261242

Type: Neutral
Formula: C₁₅H₁₁BrO₃

SMILES:

BrCc1ccc(cc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H11BrO3/c16-9-10-5-7-11(8-6-10)14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3236 kcal/mol

Physical Properties
Molecular Weight: 319.154 g/mol	logS: -4.49418	SlogP: 3.7771	Reactive groups: 1

Topological Properties
Globularity: 0.163109	Sterimol/B1: 2.63771	Sterimol/B2: 3.32405	Sterimol/B3: 4.98814
Sterimol/B4: 6.71851	Sterimol/L: 13.8886

Surface and Volume Properties
Accessible surface: 490.013	Positive charged surface: 227.342	Negative charged surface: 262.671	Volume: 256.875
Hydrophobic surface: 285.89	Hydrophilic surface: 204.123

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

MMs02261243
NCID-ZINC01610423