MMsINC Database Search


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MMsINC code: MMs02224098

Type: Neutral
Formula: C₁₅H₁₅BrO₂

SMILES:

Brc1ccc(cc1)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C15H15BrO2/c1-17-14-7-8-15(18-2)12(10-14)9-11-3-5-13(16)6-4-11/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9714 kcal/mol

Physical Properties
Molecular Weight: 307.187 g/mol	logS: -4.37896	SlogP: 4.05707	Reactive groups: 0

Topological Properties
Globularity: 0.128882	Sterimol/B1: 2.87889	Sterimol/B2: 3.81828	Sterimol/B3: 4.55974
Sterimol/B4: 7.49094	Sterimol/L: 14.1711

Surface and Volume Properties
Accessible surface: 503.764	Positive charged surface: 304.194	Negative charged surface: 199.571	Volume: 264.625
Hydrophobic surface: 492.353	Hydrophilic surface: 11.411

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.