MMsINC Database Search


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MMsINC code: MMs00000764

Type: Ionized
Formula: C₁₈H₂₁BrNO₃+

SMILES:

Brc1cc(ccc1OCc1ccccc1)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C18H20BrNO3/c1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13/h3-10,16H,2,11-12,20H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2394 kcal/mol

Physical Properties
Molecular Weight: 379.274 g/mol	logS: -4.55138	SlogP: 3.6262	Reactive groups: 1

Topological Properties
Globularity: 0.0441668	Sterimol/B1: 2.45049	Sterimol/B2: 4.05047	Sterimol/B3: 4.73002
Sterimol/B4: 5.72501	Sterimol/L: 20.9411

Surface and Volume Properties
Accessible surface: 639.488	Positive charged surface: 385.195	Negative charged surface: 254.293	Volume: 336.625
Hydrophobic surface: 526.815	Hydrophilic surface: 112.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00000763
ACDBLOCKS-ZINC02553905