MMsINC Database Search


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MMsINC code: MMs02194629

Type: Neutral
Formula: C₁₈H₁₉BrO₃

SMILES:

Brc1ccc(cc1)CC(=O)c1cc(CCC)c(OC)cc1O

InChI:

InChI=1/C18H19BrO3/c1-3-4-13-10-15(17(21)11-18(13)22-2)16(20)9-12-5-7-14(19)8-6-12/h5-8,10-11,21H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0631 kcal/mol

Physical Properties
Molecular Weight: 363.251 g/mol	logS: -5.48889	SlogP: 4.54114	Reactive groups: 0

Topological Properties
Globularity: 0.0607565	Sterimol/B1: 2.21882	Sterimol/B2: 3.40734	Sterimol/B3: 3.94129
Sterimol/B4: 8.14192	Sterimol/L: 17.607

Surface and Volume Properties
Accessible surface: 594.381	Positive charged surface: 357.087	Negative charged surface: 237.294	Volume: 319
Hydrophobic surface: 505.701	Hydrophilic surface: 88.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.