MMsINC Database Search


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MMsINC code: MMs01384416

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O=C1N(CC(=O)c2[nH]c(C)c(C(OCC)=O)c2C)C(=O)CC1

InChI:

InChI=1/C15H18N2O5/c1-4-22-15(21)13-8(2)14(16-9(13)3)10(18)7-17-11(19)5-6-12(17)20/h16H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6087 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -1.8353	SlogP: 1.13994	Reactive groups: 0

Topological Properties
Globularity: 0.0596062	Sterimol/B1: 2.63683	Sterimol/B2: 3.00487	Sterimol/B3: 4.82431
Sterimol/B4: 6.34908	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 564.376	Positive charged surface: 348.453	Negative charged surface: 215.923	Volume: 281.875
Hydrophobic surface: 377.016	Hydrophilic surface: 187.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.