MMsINC Database Search


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MMsINC code: MMs00870907

Type: Neutral
Formula: C₂₂H₁₇BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C3=C(CCCC3)c1c2)C

InChI:

InChI=1/C22H17BrO3/c1-12-20-18(19(11-25-20)13-6-8-14(23)9-7-13)10-17-15-4-2-3-5-16(15)22(24)26-21(12)17/h6-11H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9552 kcal/mol

Physical Properties
Molecular Weight: 409.279 g/mol	logS: -9.16932	SlogP: 6.41732	Reactive groups: 0

Topological Properties
Globularity: 0.0445773	Sterimol/B1: 2.04629	Sterimol/B2: 3.0125	Sterimol/B3: 3.23277
Sterimol/B4: 10.3048	Sterimol/L: 15.353

Surface and Volume Properties
Accessible surface: 605.882	Positive charged surface: 314.809	Negative charged surface: 286.184	Volume: 346.875
Hydrophobic surface: 545.291	Hydrophilic surface: 60.591

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.