MMsINC Database Search


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MMsINC code: MMs00672833

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1cc2OC(=O)C(C)=C(c2cc1)C

InChI:

InChI=1/C19H15BrO4/c1-11-12(2)19(22)24-18-9-15(7-8-16(11)18)23-10-17(21)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.095 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.35837	SlogP: 4.4232	Reactive groups: 0

Topological Properties
Globularity: 0.00537889	Sterimol/B1: 2.17327	Sterimol/B2: 2.3777	Sterimol/B3: 2.52746
Sterimol/B4: 6.43974	Sterimol/L: 19.564

Surface and Volume Properties
Accessible surface: 600.458	Positive charged surface: 276.963	Negative charged surface: 323.496	Volume: 320
Hydrophobic surface: 494.905	Hydrophilic surface: 105.553

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.