MMsINC Database Search


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MMsINC code: MMs03418589

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

Brc1ccc(cc1)\C=C/1\Oc2c(ccc(OC(=O)C(C)(C)C)c2)C\1=O

InChI:

InChI=1/C20H17BrO4/c1-20(2,3)19(23)24-14-8-9-15-16(11-14)25-17(18(15)22)10-12-4-6-13(21)7-5-12/h4-11H,1-3H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.814 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -6.59771	SlogP: 5.0168	Reactive groups: 1

Topological Properties
Globularity: 0.0299168	Sterimol/B1: 2.21079	Sterimol/B2: 4.82046	Sterimol/B3: 5.4161
Sterimol/B4: 6.49431	Sterimol/L: 17.541

Surface and Volume Properties
Accessible surface: 630.079	Positive charged surface: 310.46	Negative charged surface: 319.619	Volume: 341.5
Hydrophobic surface: 512.38	Hydrophilic surface: 117.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.