MMsINC Database Search


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MMsINC code: MMs00601600

Type: Neutral
Formula: C₁₇H₁₇BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C17H17BrO2/c1-17(2,3)13-6-10-15(11-7-13)20-16(19)12-4-8-14(18)9-5-12/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.943 kcal/mol

Physical Properties
Molecular Weight: 333.225 g/mol	logS: -6.60891	SlogP: 4.9658	Reactive groups: 0

Topological Properties
Globularity: 0.0573976	Sterimol/B1: 2.19901	Sterimol/B2: 3.41019	Sterimol/B3: 3.85423
Sterimol/B4: 4.85998	Sterimol/L: 17.8021

Surface and Volume Properties
Accessible surface: 550.122	Positive charged surface: 273.32	Negative charged surface: 276.803	Volume: 295
Hydrophobic surface: 468.087	Hydrophilic surface: 82.035

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.