MMsINC Database Search


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MMsINC code: MMs02243145

Type: Neutral
Formula: C₁₇H₁₇BrO₄

SMILES:

BrCCCCCCOc1c2OC(=O)C=Cc2cc2c1occ2

InChI:

InChI=1/C17H17BrO4/c18-8-3-1-2-4-9-20-17-15-13(7-10-21-15)11-12-5-6-14(19)22-16(12)17/h5-7,10-11H,1-4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6391 kcal/mol

Physical Properties
Molecular Weight: 365.223 g/mol	logS: -6.16732	SlogP: 4.6991	Reactive groups: 1

Topological Properties
Globularity: 0.0306319	Sterimol/B1: 3.13627	Sterimol/B2: 3.22549	Sterimol/B3: 3.98865
Sterimol/B4: 8.28182	Sterimol/L: 17.4855

Surface and Volume Properties
Accessible surface: 601.077	Positive charged surface: 322.481	Negative charged surface: 271.938	Volume: 305.125
Hydrophobic surface: 430.729	Hydrophilic surface: 170.348

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.