MMsINC Database Search


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MMsINC code: MMs02091823

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1cc(ccc1)\C=C\C(=O)c1c(OC)cc(OC)cc1O

InChI:

InChI=1/C17H15BrO4/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)7-6-11-4-3-5-12(18)8-11/h3-10,20H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2171 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -4.79271	SlogP: 4.068	Reactive groups: 1

Topological Properties
Globularity: 0.110576	Sterimol/B1: 2.81278	Sterimol/B2: 4.88066	Sterimol/B3: 5.35592
Sterimol/B4: 7.16233	Sterimol/L: 16.7011

Surface and Volume Properties
Accessible surface: 584.939	Positive charged surface: 329.47	Negative charged surface: 255.469	Volume: 305.25
Hydrophobic surface: 498.466	Hydrophilic surface: 86.473

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.