MMsINC Database Search


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MMsINC code: MMs02599688

Type: Neutral
Formula: C₁₅H₉BrO₃

SMILES:

Brc1ccc(cc1)C=1Oc2c(cccc2)C(=O)C=1O

InChI:

InChI=1/C15H9BrO3/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1564 kcal/mol

Physical Properties
Molecular Weight: 317.138 g/mol	logS: -5.31296	SlogP: 3.951	Reactive groups: 1

Topological Properties
Globularity: 0.0410937	Sterimol/B1: 2.83733	Sterimol/B2: 2.89321	Sterimol/B3: 3.93364
Sterimol/B4: 4.90015	Sterimol/L: 15.6952

Surface and Volume Properties
Accessible surface: 482.428	Positive charged surface: 214.177	Negative charged surface: 268.251	Volume: 248
Hydrophobic surface: 405.155	Hydrophilic surface: 77.273

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.