MMsINC Database Search


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MMsINC code: MMs02823112

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C)c1ccc(OC)cc1CCN1C(=O)C(CC)(CC)C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8943 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.66783	SlogP: 2.13107	Reactive groups: 0

Topological Properties
Globularity: 0.110292	Sterimol/B1: 2.39644	Sterimol/B2: 4.5867	Sterimol/B3: 6.51847
Sterimol/B4: 7.22206	Sterimol/L: 15.2155

Surface and Volume Properties
Accessible surface: 578.49	Positive charged surface: 409.379	Negative charged surface: 169.111	Volume: 332.25
Hydrophobic surface: 429.208	Hydrophilic surface: 149.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.