MMsINC Database Search


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MMsINC code: MMs02044438

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

Brc1ccc(cc1)C=1C(Oc2c(cc(OCC(OC)=O)cc2)C=1C)=O

InChI:

InChI=1/C19H15BrO5/c1-11-15-9-14(24-10-17(21)23-2)7-8-16(15)25-19(22)18(11)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.475 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -6.42783	SlogP: 3.8506	Reactive groups: 1

Topological Properties
Globularity: 0.0248406	Sterimol/B1: 2.25636	Sterimol/B2: 2.5668	Sterimol/B3: 3.76566
Sterimol/B4: 6.65509	Sterimol/L: 20.9647

Surface and Volume Properties
Accessible surface: 609.411	Positive charged surface: 316.798	Negative charged surface: 292.613	Volume: 331.375
Hydrophobic surface: 499.683	Hydrophilic surface: 109.728

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.