MMsINC Database Search


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MMsINC code: MMs02415000

Type: Neutral
Formula: C₁₉H₂₅BrO

SMILES:

Brc1ccc(cc1)C1(O)C2C(C3C1CCCC3)CCCC2

InChI:

InChI=1/C19H25BrO/c20-14-11-9-13(10-12-14)19(21)17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h9-12,15-18,21H,1-8H2/t15-,16-,17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.454 kcal/mol

Physical Properties
Molecular Weight: 349.312 g/mol	logS: -6.49299	SlogP: 5.5746	Reactive groups: 0

Topological Properties
Globularity: 0.342455	Sterimol/B1: 3.60602	Sterimol/B2: 4.74721	Sterimol/B3: 5.40129
Sterimol/B4: 6.06527	Sterimol/L: 12.5839

Surface and Volume Properties
Accessible surface: 521.022	Positive charged surface: 325.69	Negative charged surface: 195.332	Volume: 311.625
Hydrophobic surface: 489.468	Hydrophilic surface: 31.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.