MMsINC Database Search


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MMsINC code: MMs00913741

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(C(=O)CNC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)CC

InChI:

InChI=1/C18H26N2O5/c1-5-24-15(21)12-19-16(22)14(11-13-9-7-6-8-10-13)20-17(23)25-18(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2621 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -3.55888	SlogP: 1.80167	Reactive groups: 1

Topological Properties
Globularity: 0.0478083	Sterimol/B1: 3.51034	Sterimol/B2: 3.78954	Sterimol/B3: 4.47324
Sterimol/B4: 6.09059	Sterimol/L: 18.9796

Surface and Volume Properties
Accessible surface: 621.736	Positive charged surface: 427.524	Negative charged surface: 194.213	Volume: 341
Hydrophobic surface: 440.463	Hydrophilic surface: 181.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.