MMsINC Database Search


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MMsINC code: MMs00571475

Type: Ionized
Formula: C₁₈H₂₅N₂O₅+

SMILES:

Oc1ccc2n(CC(OC)=O)c(C)c(c2c1C[NH+](C)C)C(OCC)=O

InChI:

InChI=1/C18H24N2O5/c1-6-25-18(23)16-11(2)20(10-15(22)24-5)13-7-8-14(21)12(17(13)16)9-19(3)4/h7-8,21H,6,9-10H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.82 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -2.4844	SlogP: 1.18232	Reactive groups: 1

Topological Properties
Globularity: 0.10595	Sterimol/B1: 2.2519	Sterimol/B2: 3.58317	Sterimol/B3: 3.63093
Sterimol/B4: 10.7858	Sterimol/L: 15.6268

Surface and Volume Properties
Accessible surface: 605.595	Positive charged surface: 471.001	Negative charged surface: 131.88	Volume: 344
Hydrophobic surface: 454.649	Hydrophilic surface: 150.946

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

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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Parent related molecule:

MMs00571474
CHEMBLOCK-ZINC04708408