MMsINC Database Search


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MMsINC code: MMs02671306

Type: Neutral
Formula: C₁₄H₁₁BrO₃

SMILES:

Brc1cc(C(=O)c2ccccc2)c(O)cc1OC

InChI:

InChI=1/C14H11BrO3/c1-18-13-8-12(16)10(7-11(13)15)14(17)9-5-3-2-4-6-9/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6275 kcal/mol

Physical Properties
Molecular Weight: 307.143 g/mol	logS: -4.23651	SlogP: 3.3943	Reactive groups: 0

Topological Properties
Globularity: 0.119764	Sterimol/B1: 2.73647	Sterimol/B2: 4.09953	Sterimol/B3: 4.58793
Sterimol/B4: 5.53795	Sterimol/L: 14.3494

Surface and Volume Properties
Accessible surface: 485.964	Positive charged surface: 248.213	Negative charged surface: 237.75	Volume: 248.625
Hydrophobic surface: 411.109	Hydrophilic surface: 74.855

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.