MMsINC Database Search


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MMsINC code: MMs02391966

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CCCC)CC

InChI:

InChI=1/C18H26N2O5/c1-3-5-11-15(17(22)19-12-16(21)24-4-2)20-18(23)25-13-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6375 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -4.0752	SlogP: 2.4173	Reactive groups: 1

Topological Properties
Globularity: 0.0296099	Sterimol/B1: 2.47196	Sterimol/B2: 3.31356	Sterimol/B3: 3.53289
Sterimol/B4: 10.1006	Sterimol/L: 21.3576

Surface and Volume Properties
Accessible surface: 683.145	Positive charged surface: 471.817	Negative charged surface: 211.328	Volume: 345.75
Hydrophobic surface: 498.266	Hydrophilic surface: 184.879

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.