MMsINC Database Search


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MMsINC code: MMs00870623

Type: Neutral
Formula: C₂₁H₁₇BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C(C(C)C)=C(c1c2)C

InChI:

InChI=1/C21H17BrO3/c1-11(2)20-12(3)15-8-16-17(13-4-6-14(22)7-5-13)10-24-18(16)9-19(15)25-21(20)23/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3456 kcal/mol

Physical Properties
Molecular Weight: 397.268 g/mol	logS: -9.11089	SlogP: 6.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0519412	Sterimol/B1: 3.61878	Sterimol/B2: 3.61974	Sterimol/B3: 3.91901
Sterimol/B4: 7.3533	Sterimol/L: 16.2829

Surface and Volume Properties
Accessible surface: 596.935	Positive charged surface: 282.202	Negative charged surface: 309.738	Volume: 338.125
Hydrophobic surface: 501.926	Hydrophilic surface: 95.009

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: 1

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Ions/Tautomers related molecules: no related molecules available.