MMsINC Database Search


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MMsINC code: MMs02810114

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O=C1NC(C(C(OCC(C)C)=O)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H22N2O5/c1-10(2)9-25-17(22)14-11(3)19-18(23)20-15(14)12-5-7-13(8-6-12)16(21)24-4/h5-8,10,15H,9H2,1-4H3,(H2,19,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5666 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.63004	SlogP: 2.3958	Reactive groups: 0

Topological Properties
Globularity: 0.178917	Sterimol/B1: 2.12537	Sterimol/B2: 5.06527	Sterimol/B3: 5.55831
Sterimol/B4: 7.6666	Sterimol/L: 14.3267

Surface and Volume Properties
Accessible surface: 589.637	Positive charged surface: 396.986	Negative charged surface: 192.652	Volume: 327.625
Hydrophobic surface: 391.9	Hydrophilic surface: 197.737

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.