MMsINC Database Search


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MMsINC code: MMs01486878

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

Brc1cc2c(oc(C(OCC(=O)c3ccccc3)=O)c2C)cc1

InChI:

InChI=1/C18H13BrO4/c1-11-14-9-13(19)7-8-16(14)23-17(11)18(21)22-10-15(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7029 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -6.71497	SlogP: 4.54342	Reactive groups: 0

Topological Properties
Globularity: 0.00396979	Sterimol/B1: 1.969	Sterimol/B2: 2.37756	Sterimol/B3: 2.51157
Sterimol/B4: 7.27533	Sterimol/L: 19.9685

Surface and Volume Properties
Accessible surface: 589.894	Positive charged surface: 275.659	Negative charged surface: 308.307	Volume: 308.75
Hydrophobic surface: 506.832	Hydrophilic surface: 83.062

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.