MMsINC Database Search


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MMsINC code: MMs03834229

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1oc(cc1)\C=C\1/CCc2c(ccc(OC)c2)C/1=O

InChI:

InChI=1/C16H13BrO3/c1-19-12-4-6-14-10(8-12)2-3-11(16(14)18)9-13-5-7-15(17)20-13/h4-9H,2-3H2,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4911 kcal/mol

Physical Properties
Molecular Weight: 333.181 g/mol	logS: -5.55594	SlogP: 4.26317	Reactive groups: 1

Topological Properties
Globularity: 0.0403261	Sterimol/B1: 2.74534	Sterimol/B2: 4.1813	Sterimol/B3: 4.43774
Sterimol/B4: 5.98864	Sterimol/L: 15.4914

Surface and Volume Properties
Accessible surface: 519.719	Positive charged surface: 284.25	Negative charged surface: 235.469	Volume: 273.5
Hydrophobic surface: 488.699	Hydrophilic surface: 31.02

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.