MMsINC Database Search


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MMsINC code: MMs00747241

Type: Neutral
Formula: C₁₇H₁₈BrClO₃

SMILES:

Brc1cc(Cl)c(OCCCOc2ccc(cc2OC)C)cc1

InChI:

InChI=1/C17H18BrClO3/c1-12-4-6-16(17(10-12)20-2)22-9-3-8-21-15-7-5-13(18)11-14(15)19/h4-7,10-11H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1477 kcal/mol

Physical Properties
Molecular Weight: 385.685 g/mol	logS: -5.83073	SlogP: 5.26742	Reactive groups: 0

Topological Properties
Globularity: 0.00866585	Sterimol/B1: 2.37493	Sterimol/B2: 2.48632	Sterimol/B3: 2.51205
Sterimol/B4: 7.41434	Sterimol/L: 19.5522

Surface and Volume Properties
Accessible surface: 630.864	Positive charged surface: 341.194	Negative charged surface: 289.67	Volume: 324.125
Hydrophobic surface: 615.743	Hydrophilic surface: 15.121

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.