MMsINC Database Search


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MMsINC code: MMs01992488

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C=1Oc2c(cc(cc2)C)C(=O)C=1O

InChI:

InChI=1/C16H11BrO3/c1-9-2-7-13-12(8-9)14(18)15(19)16(20-13)10-3-5-11(17)6-4-10/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6931 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.78688	SlogP: 4.25942	Reactive groups: 1

Topological Properties
Globularity: 0.0333095	Sterimol/B1: 2.83446	Sterimol/B2: 2.89811	Sterimol/B3: 4.12911
Sterimol/B4: 4.70448	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 506.328	Positive charged surface: 241.057	Negative charged surface: 265.272	Volume: 266.375
Hydrophobic surface: 428.462	Hydrophilic surface: 77.866

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.