MMsINC Database Search


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MMsINC code: MMs01287802

Type: Neutral
Formula: C₁₉H₂₄NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO3/c21-18(14-20-10-12-22-13-11-20)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,21H,10-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.99 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.82408	SlogP: 1.0084	Reactive groups: 0

Topological Properties
Globularity: 0.0323851	Sterimol/B1: 3.14072	Sterimol/B2: 3.22086	Sterimol/B3: 3.49763
Sterimol/B4: 4.22457	Sterimol/L: 20.2635

Surface and Volume Properties
Accessible surface: 607.326	Positive charged surface: 434.328	Negative charged surface: 168.167	Volume: 323.125
Hydrophobic surface: 542.982	Hydrophilic surface: 64.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01287803
ENAMINE-ZINC02829429