MMsINC Database Search


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MMsINC code: MMs02823111

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CCN1C(=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)10-9-12-7-8-13(24-3)14(11-12)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)=40.6757 kcal/mol

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

Topological Properties
Globularity: 0.103413	Sterimol/B1: 2.36689	Sterimol/B2: 5.11612	Sterimol/B3: 5.27335
Sterimol/B4: 7.24072	Sterimol/L: 16.6397

Surface and Volume Properties
Accessible surface: 592.431	Positive charged surface: 415.343	Negative charged surface: 177.087	Volume: 331.25
Hydrophobic surface: 436.456	Hydrophilic surface: 155.975

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.