MMsINC Database Search


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MMsINC code: MMs01385302

Type: Neutral
Formula: C₂₁H₁₉BrO₄

SMILES:

Brc1cc(C(=O)CC)c(OC(=O)Cc2c3cc(C)c(cc3oc2)C)cc1

InChI:

InChI=1/C21H19BrO4/c1-4-18(23)17-10-15(22)5-6-19(17)26-21(24)9-14-11-25-20-8-13(3)12(2)7-16(14)20/h5-8,10-11H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7278 kcal/mol

Physical Properties
Molecular Weight: 415.283 g/mol	logS: -7.55801	SlogP: 5.55291	Reactive groups: 0

Topological Properties
Globularity: 0.0632193	Sterimol/B1: 2.15423	Sterimol/B2: 4.00287	Sterimol/B3: 4.0984
Sterimol/B4: 8.91646	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 641.22	Positive charged surface: 330.26	Negative charged surface: 308.052	Volume: 356.25
Hydrophobic surface: 569.01	Hydrophilic surface: 72.21

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.