MMsINC Database Search


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MMsINC code: MMs01649202

Type: Neutral
Formula: C₁₈H₂₈NO₃+

SMILES:

O(CC(O)C[NH2+]C1CCCCC1C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H27NO3/c1-13-5-3-4-6-18(13)19-11-16(21)12-22-17-9-7-15(8-10-17)14(2)20/h7-10,13,16,18-19,21H,3-6,11-12H2,1-2H3/p+1/t13-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9872 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -2.96045	SlogP: 1.771	Reactive groups: 0

Topological Properties
Globularity: 0.0346187	Sterimol/B1: 2.22442	Sterimol/B2: 2.5239	Sterimol/B3: 4.33565
Sterimol/B4: 6.42023	Sterimol/L: 19.4962

Surface and Volume Properties
Accessible surface: 610.81	Positive charged surface: 442.712	Negative charged surface: 168.099	Volume: 324.375
Hydrophobic surface: 502.287	Hydrophilic surface: 108.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs01649203
ENAMINE-ZINC05974956