MMsINC Database Search


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MMsINC code: MMs00855813

Type: Neutral
Formula: C₂₀H₁₉BrO₄

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1ccccc1C)C(OCC)=O

InChI:

InChI=1/C20H19BrO4/c1-4-23-20(22)19-13(3)25-17-10-16(21)18(9-15(17)19)24-11-14-8-6-5-7-12(14)2/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8369 kcal/mol

Physical Properties
Molecular Weight: 403.272 g/mol	logS: -7.23513	SlogP: 5.83424	Reactive groups: 0

Topological Properties
Globularity: 0.033984	Sterimol/B1: 2.1107	Sterimol/B2: 2.52697	Sterimol/B3: 4.7851
Sterimol/B4: 10.4811	Sterimol/L: 16.3414

Surface and Volume Properties
Accessible surface: 645.297	Positive charged surface: 330.368	Negative charged surface: 309.176	Volume: 349.5
Hydrophobic surface: 575.192	Hydrophilic surface: 70.105

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.