MMsINC Database Search


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MMsINC code: MMs01622593

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1ccccc1OC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C17H13BrO4/c1-20-12-6-7-13-11(10-21-16(13)9-12)8-17(19)22-15-5-3-2-4-14(15)18/h2-7,9-10H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4041 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -6.14651	SlogP: 4.35197	Reactive groups: 0

Topological Properties
Globularity: 0.0678682	Sterimol/B1: 2.67984	Sterimol/B2: 2.99208	Sterimol/B3: 4.00563
Sterimol/B4: 7.53806	Sterimol/L: 15.4758

Surface and Volume Properties
Accessible surface: 558.01	Positive charged surface: 291.452	Negative charged surface: 262.737	Volume: 294.75
Hydrophobic surface: 513.981	Hydrophilic surface: 44.029

Pharmacophoric Properties
Hydrogen bond donors: 0	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.