MMsINC Database Search


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MMsINC code: MMs01883877

Type: Neutral
Formula: C₁₉H₃₀NO₄+

SMILES:

O1CC[N+](CC1)(CC(OC(=O)CCC)COCc1ccccc1)C

InChI:

InChI=1/C19H30NO4/c1-3-7-19(21)24-18(14-20(2)10-12-22-13-11-20)16-23-15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.744 kcal/mol

Physical Properties
Molecular Weight: 336.452 g/mol	logS: -2.69259	SlogP: 2.6583	Reactive groups: 1

Topological Properties
Globularity: 0.143659	Sterimol/B1: 2.19466	Sterimol/B2: 3.15783	Sterimol/B3: 4.84723
Sterimol/B4: 10.711	Sterimol/L: 14.6114

Surface and Volume Properties
Accessible surface: 631.863	Positive charged surface: 477.639	Negative charged surface: 154.224	Volume: 347.5
Hydrophobic surface: 545.607	Hydrophilic surface: 86.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.