MMsINC Database Search


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MMsINC code: MMs03481318

Type: Neutral
Formula: C₁₆H₁₈NO₅+

SMILES:

O(C(=O)c1ccccc1)C1CC2[N+](=O)C(CC2)C1C(OC)=O

InChI:

InChI=1/C16H18NO5/c1-21-16(19)14-12-8-7-11(17(12)20)9-13(14)22-15(18)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/q+1/t11-,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9756 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -3.13129	SlogP: 1.7148	Reactive groups: 0

Topological Properties
Globularity: 0.0840395	Sterimol/B1: 2.1976	Sterimol/B2: 3.51795	Sterimol/B3: 3.6654
Sterimol/B4: 8.0728	Sterimol/L: 14.0788

Surface and Volume Properties
Accessible surface: 516.85	Positive charged surface: 331.832	Negative charged surface: 185.018	Volume: 280
Hydrophobic surface: 430.934	Hydrophilic surface: 85.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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.