MMsINC Database Search


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MMsINC code: MMs02554997

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1ccccc1C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2792 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -5.83062	SlogP: 4.8003	Reactive groups: 0

Topological Properties
Globularity: 0.101048	Sterimol/B1: 2.4723	Sterimol/B2: 4.30523	Sterimol/B3: 4.79269
Sterimol/B4: 7.17922	Sterimol/L: 16.1725

Surface and Volume Properties
Accessible surface: 555.389	Positive charged surface: 310.011	Negative charged surface: 245.378	Volume: 302.125
Hydrophobic surface: 491.812	Hydrophilic surface: 63.577

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.