MMsINC Database Search


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MMsINC code: MMs02704725

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(ccc1OC)C(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C17H17BrO3/c1-11-4-6-14(8-12(11)2)21-10-16(19)13-5-7-17(20-3)15(18)9-13/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1575 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -5.62312	SlogP: 4.33624	Reactive groups: 0

Topological Properties
Globularity: 0.0072613	Sterimol/B1: 2.37965	Sterimol/B2: 2.51214	Sterimol/B3: 3.97865
Sterimol/B4: 5.60796	Sterimol/L: 18.2174

Surface and Volume Properties
Accessible surface: 576.308	Positive charged surface: 311.659	Negative charged surface: 264.648	Volume: 300.75
Hydrophobic surface: 528.447	Hydrophilic surface: 47.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.