MMsINC Database Search


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MMsINC code: MMs02091280

Type: Neutral
Formula: C₁₆H₁₁BrO₂

SMILES:

Brc1cc(ccc1)C=1C(Oc2c(cccc2)C=1C)=O

InChI:

InChI=1/C16H11BrO2/c1-10-13-7-2-3-8-14(13)19-16(18)15(10)11-5-4-6-12(17)9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3679 kcal/mol

Physical Properties
Molecular Weight: 315.166 g/mol	logS: -5.96928	SlogP: 4.2988	Reactive groups: 0

Topological Properties
Globularity: 0.0671372	Sterimol/B1: 2.34459	Sterimol/B2: 2.38326	Sterimol/B3: 4.81375
Sterimol/B4: 6.08486	Sterimol/L: 14.3144

Surface and Volume Properties
Accessible surface: 480.574	Positive charged surface: 202.167	Negative charged surface: 278.407	Volume: 259.875
Hydrophobic surface: 426.896	Hydrophilic surface: 53.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.