MMsINC Database Search


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MMsINC code: MMs01793303

Type: Neutral
Formula: C₁₅H₂₀N₂O₇

SMILES:

O1C(COC(=O)CC)C(OC(=O)CC)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C15H20N2O7/c1-3-13(19)22-8-10-9(24-14(20)4-2)7-12(23-10)17-6-5-11(18)16-15(17)21/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,16,18,21)/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6831 kcal/mol

Physical Properties
Molecular Weight: 340.332 g/mol	logS: -1.91564	SlogP: 0.4419	Reactive groups: 1

Topological Properties
Globularity: 0.103149	Sterimol/B1: 3.65983	Sterimol/B2: 3.77621	Sterimol/B3: 5.01063
Sterimol/B4: 9.78098	Sterimol/L: 15.2612

Surface and Volume Properties
Accessible surface: 607.655	Positive charged surface: 395.219	Negative charged surface: 212.436	Volume: 304.875
Hydrophobic surface: 376.719	Hydrophilic surface: 230.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.