MMsINC Database Search


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MMsINC code: MMs02747974

Type: Neutral
Formula: C₁₅H₁₀Br₂O₂

SMILES:

Brc1c2c(oc(c2)Cc2ccccc2)c(Br)cc1O

InChI:

InChI=1/C15H10Br2O2/c16-12-8-13(18)14(17)11-7-10(19-15(11)12)6-9-4-2-1-3-5-9/h1-5,7-8,18H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6294 kcal/mol

Physical Properties
Molecular Weight: 382.051 g/mol	logS: -6.60489	SlogP: 5.25417	Reactive groups: 0

Topological Properties
Globularity: 0.122236	Sterimol/B1: 2.29725	Sterimol/B2: 5.16478	Sterimol/B3: 5.3169
Sterimol/B4: 5.7237	Sterimol/L: 13.5685

Surface and Volume Properties
Accessible surface: 521.438	Positive charged surface: 209.755	Negative charged surface: 305.775	Volume: 275.75
Hydrophobic surface: 476.057	Hydrophilic surface: 45.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.