MMsINC Database Search


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MMsINC code: MMs00702463

Type: Neutral
Formula: C₂₂H₂₁BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1ccc(cc1)C=C)C(OCCOC)=O

InChI:

InChI=1/C22H21BrO5/c1-4-15-5-7-16(8-6-15)13-27-20-11-17-19(12-18(20)23)28-14(2)21(17)22(24)26-10-9-25-3/h4-8,11-12H,1,9-10,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.438 kcal/mol

Physical Properties
Molecular Weight: 445.309 g/mol	logS: -7.67333	SlogP: 5.79532	Reactive groups: 0

Topological Properties
Globularity: 0.0597075	Sterimol/B1: 3.66016	Sterimol/B2: 3.77555	Sterimol/B3: 4.56419
Sterimol/B4: 8.72826	Sterimol/L: 19.3977

Surface and Volume Properties
Accessible surface: 740.218	Positive charged surface: 412.234	Negative charged surface: 322.449	Volume: 387.25
Hydrophobic surface: 648.431	Hydrophilic surface: 91.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.