MMsINC Database Search


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MMsINC code: MMs01350322

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1cc2c(oc(C(OCc3cc(OC)ccc3)=O)c2C)cc1

InChI:

InChI=1/C18H15BrO4/c1-11-15-9-13(19)6-7-16(15)23-17(11)18(20)22-10-12-4-3-5-14(8-12)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3899 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -6.434	SlogP: 5.13572	Reactive groups: 0

Topological Properties
Globularity: 0.0539016	Sterimol/B1: 2.1841	Sterimol/B2: 3.1155	Sterimol/B3: 4.85572
Sterimol/B4: 7.59983	Sterimol/L: 18.7729

Surface and Volume Properties
Accessible surface: 600.6	Positive charged surface: 325.206	Negative charged surface: 269.466	Volume: 313.125
Hydrophobic surface: 541.034	Hydrophilic surface: 59.566

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.