MMsINC Database Search


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MMsINC code: MMs00600697

Type: Neutral
Formula: C₁₆H₉BrO₂

SMILES:

Brc1ccccc1C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H9BrO2/c17-14-8-4-1-5-10(14)9-13-15(18)11-6-2-3-7-12(11)16(13)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4779 kcal/mol

Physical Properties
Molecular Weight: 313.15 g/mol	logS: -5.51724	SlogP: 3.9117	Reactive groups: 1

Topological Properties
Globularity: 0.0363288	Sterimol/B1: 2.1788	Sterimol/B2: 2.53263	Sterimol/B3: 4.3301
Sterimol/B4: 6.30273	Sterimol/L: 14.1592

Surface and Volume Properties
Accessible surface: 468.694	Positive charged surface: 203.036	Negative charged surface: 265.659	Volume: 252.5
Hydrophobic surface: 402.489	Hydrophilic surface: 66.205

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.