MMsINC Database Search


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MMsINC code: MMs01981759

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1cc(C=2Oc3c(cc(cc3)C)C(=O)C=2)c(O)cc1

InChI:

InChI=1/C16H11BrO3/c1-9-2-5-15-11(6-9)14(19)8-16(20-15)12-7-10(17)3-4-13(12)18/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1213 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.75085	SlogP: 4.07932	Reactive groups: 1

Topological Properties
Globularity: 0.0354292	Sterimol/B1: 3.10447	Sterimol/B2: 3.68237	Sterimol/B3: 3.97404
Sterimol/B4: 4.63446	Sterimol/L: 15.3392

Surface and Volume Properties
Accessible surface: 508.372	Positive charged surface: 233.326	Negative charged surface: 275.046	Volume: 267.25
Hydrophobic surface: 427.35	Hydrophilic surface: 81.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.