MMsINC Database Search


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MMsINC code: MMs02263077

Type: Neutral
Formula: C₁₆H₁₅BrO₄

SMILES:

BrCCOc1ccc(cc1)C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C16H15BrO4/c1-20-13-6-7-14(15(18)10-13)16(19)11-2-4-12(5-3-11)21-9-8-17/h2-7,10,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8088 kcal/mol

Physical Properties
Molecular Weight: 351.196 g/mol	logS: -4.29003	SlogP: 3.4055	Reactive groups: 1

Topological Properties
Globularity: 0.0621326	Sterimol/B1: 3.41683	Sterimol/B2: 3.5137	Sterimol/B3: 4.211
Sterimol/B4: 5.87606	Sterimol/L: 17.6635

Surface and Volume Properties
Accessible surface: 564.008	Positive charged surface: 322.56	Negative charged surface: 241.448	Volume: 293.5
Hydrophobic surface: 387.381	Hydrophilic surface: 176.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.