MMsINC Database Search


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MMsINC code: MMs00707415

Type: Neutral
Formula: C₂₁H₁₅BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C3=C(CCC3)c1c2)C

InChI:

InChI=1/C21H15BrO3/c1-11-19-17(18(10-24-19)12-5-7-13(22)8-6-12)9-16-14-3-2-4-15(14)21(23)25-20(11)16/h5-10H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2141 kcal/mol

Physical Properties
Molecular Weight: 395.252 g/mol	logS: -8.6541	SlogP: 6.02722	Reactive groups: 0

Topological Properties
Globularity: 0.0447139	Sterimol/B1: 2.13104	Sterimol/B2: 3.07748	Sterimol/B3: 3.16488
Sterimol/B4: 9.5088	Sterimol/L: 15.6632

Surface and Volume Properties
Accessible surface: 592.181	Positive charged surface: 298.693	Negative charged surface: 288.599	Volume: 332.625
Hydrophobic surface: 529.314	Hydrophilic surface: 62.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.