MMsINC Database Search


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MMsINC code: MMs02373910

Type: Neutral
Formula: C₁₅H₁₁BrO₂

SMILES:

Brc1cc(OC(=O)\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C15H11BrO2/c16-13-7-4-8-14(11-13)18-15(17)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5589 kcal/mol

Physical Properties
Molecular Weight: 303.155 g/mol	logS: -5.09515	SlogP: 4.0679	Reactive groups: 0

Topological Properties
Globularity: 0.0434988	Sterimol/B1: 3.26752	Sterimol/B2: 3.48838	Sterimol/B3: 3.92271
Sterimol/B4: 4.43746	Sterimol/L: 16.4238

Surface and Volume Properties
Accessible surface: 514.203	Positive charged surface: 211.883	Negative charged surface: 302.319	Volume: 255
Hydrophobic surface: 476.116	Hydrophilic surface: 38.087

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.