MMsINC Database Search


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MMsINC code: MMs00924094

Type: Neutral
Formula: C₂₁H₁₇BrO₃

SMILES:

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

InChI:

InChI=1/C21H17BrO3/c1-4-15-11(2)16-9-17-18(13-5-7-14(22)8-6-13)10-24-19(17)12(3)20(16)25-21(15)23/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6514 kcal/mol

Physical Properties
Molecular Weight: 397.268 g/mol	logS: -8.75614	SlogP: 6.27322	Reactive groups: 0

Topological Properties
Globularity: 0.0515338	Sterimol/B1: 2.11457	Sterimol/B2: 3.79759	Sterimol/B3: 4.2713
Sterimol/B4: 8.1051	Sterimol/L: 15.9448

Surface and Volume Properties
Accessible surface: 603.256	Positive charged surface: 292.629	Negative charged surface: 305.226	Volume: 339.75
Hydrophobic surface: 526.661	Hydrophilic surface: 76.595

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.