MMsINC Database Search


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MMsINC code: MMs02573391

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cc(cc2C)C)C(=O)C=1O

InChI:

InChI=1/C18H15BrO4/c1-9-6-10(2)17-12(7-9)15(20)16(21)18(23-17)11-4-5-14(22-3)13(19)8-11/h4-8,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.31 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -5.99773	SlogP: 4.57644	Reactive groups: 1

Topological Properties
Globularity: 0.0343673	Sterimol/B1: 2.7892	Sterimol/B2: 4.40143	Sterimol/B3: 4.959
Sterimol/B4: 5.0643	Sterimol/L: 17.0579

Surface and Volume Properties
Accessible surface: 570.218	Positive charged surface: 321.264	Negative charged surface: 248.954	Volume: 310.625
Hydrophobic surface: 490.784	Hydrophilic surface: 79.434

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.