MMsINC Database Search


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MMsINC code: MMs00673377

Type: Neutral
Formula: C₁₈H₁₅BrO₃

SMILES:

Brc1cc(ccc1)COc1cc2OC(=O)C=C(c2cc1)CC

InChI:

InChI=1/C18H15BrO3/c1-2-13-9-18(20)22-17-10-15(6-7-16(13)17)21-11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3672 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -6.52529	SlogP: 5.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0562869	Sterimol/B1: 2.41675	Sterimol/B2: 4.32103	Sterimol/B3: 4.37762
Sterimol/B4: 7.20749	Sterimol/L: 16.3043

Surface and Volume Properties
Accessible surface: 569.343	Positive charged surface: 271.233	Negative charged surface: 298.11	Volume: 301.5
Hydrophobic surface: 472.633	Hydrophilic surface: 96.71

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.