MMsINC Database Search


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MMsINC code: MMs03932807

Type: Neutral
Formula: C₁₁H₉BrO₃

SMILES:

BrC=1C(Oc2c(ccc(O)c2C)C=1C)=O

InChI:

InChI=1/C11H9BrO3/c1-5-7-3-4-8(13)6(2)10(7)15-11(14)9(5)12/h3-4,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.613 kcal/mol

Physical Properties
Molecular Weight: 269.094 g/mol	logS: -3.74555	SlogP: 2.85442	Reactive groups: 0

Topological Properties
Globularity: 0.0256377	Sterimol/B1: 2.42254	Sterimol/B2: 2.51036	Sterimol/B3: 3.43387
Sterimol/B4: 6.29106	Sterimol/L: 11.5361

Surface and Volume Properties
Accessible surface: 404.177	Positive charged surface: 197.139	Negative charged surface: 207.037	Volume: 204.75
Hydrophobic surface: 308.894	Hydrophilic surface: 95.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.