MMsINC Database Search


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MMsINC code: MMs02514690

Type: Neutral
Formula: C₁₉H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C1Oc2c(c3OC(=O)C=C(c3cc2)C)C(=O)C1

InChI:

InChI=1/C19H13BrO4/c1-10-8-17(22)24-19-13(10)6-7-15-18(19)14(21)9-16(23-15)11-2-4-12(20)5-3-11/h2-8,16H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6757 kcal/mol

Physical Properties
Molecular Weight: 385.213 g/mol	logS: -6.34574	SlogP: 4.5734	Reactive groups: 0

Topological Properties
Globularity: 0.0414819	Sterimol/B1: 2.74511	Sterimol/B2: 3.26752	Sterimol/B3: 3.59665
Sterimol/B4: 6.40282	Sterimol/L: 17.9132

Surface and Volume Properties
Accessible surface: 563.446	Positive charged surface: 260.347	Negative charged surface: 303.099	Volume: 311
Hydrophobic surface: 465.71	Hydrophilic surface: 97.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.