MMsINC Database Search


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MMsINC code: MMs02984635

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C(C(NC(=O)C)C(OCC)=O)c1cc(N)ccc1)C(=O)C

InChI:

InChI=1/C15H20N2O5/c1-4-21-15(20)13(17-9(2)18)14(22-10(3)19)11-6-5-7-12(16)8-11/h5-8,13-14H,4,16H2,1-3H3,(H,17,18)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1538 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.41016	SlogP: 1.0363	Reactive groups: 0

Topological Properties
Globularity: 0.114068	Sterimol/B1: 2.80327	Sterimol/B2: 4.33228	Sterimol/B3: 4.86538
Sterimol/B4: 5.98262	Sterimol/L: 14.8205

Surface and Volume Properties
Accessible surface: 531.539	Positive charged surface: 350.471	Negative charged surface: 181.068	Volume: 292.25
Hydrophobic surface: 371.591	Hydrophilic surface: 159.948

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

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.