MMsINC Database Search


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MMsINC code: MMs01579942

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1ccccc1C(OCC1=CC(Oc2c1cc(C)c(c2)C)=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1994 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.99489	SlogP: 4.22534	Reactive groups: 0

Topological Properties
Globularity: 0.00628503	Sterimol/B1: 2.37559	Sterimol/B2: 2.51179	Sterimol/B3: 3.24191
Sterimol/B4: 8.22628	Sterimol/L: 17.5504

Surface and Volume Properties
Accessible surface: 584.098	Positive charged surface: 278.499	Negative charged surface: 305.598	Volume: 320.75
Hydrophobic surface: 490.506	Hydrophilic surface: 93.592

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.