MMsINC Database Search


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MMsINC code: MMs02599684

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cccc2)C(=O)C=1O

InChI:

InChI=1/C16H11BrO4/c1-20-13-7-6-9(8-11(13)17)16-15(19)14(18)10-4-2-3-5-12(10)21-16/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4217 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.36334	SlogP: 3.9596	Reactive groups: 1

Topological Properties
Globularity: 0.0360059	Sterimol/B1: 2.55132	Sterimol/B2: 3.20192	Sterimol/B3: 4.34642
Sterimol/B4: 5.68701	Sterimol/L: 16.194

Surface and Volume Properties
Accessible surface: 521.533	Positive charged surface: 276.833	Negative charged surface: 244.7	Volume: 275.875
Hydrophobic surface: 441.283	Hydrophilic surface: 80.25

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.