MMsINC Database Search


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MMsINC code: MMs03080226

Type: Neutral
Formula: C₁₅H₂₄N₂O₆

SMILES:

O1C(CO)(C)C(O)(C)C(C)(C)C1(N1C=C(CO)C(=O)NC1=O)C

InChI:

InChI=1/C15H24N2O6/c1-12(2)14(4,22)13(3,8-19)23-15(12,5)17-6-9(7-18)10(20)16-11(17)21/h6,18-19,22H,7-8H2,1-5H3,(H,16,20,21)/t13-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=234.846 kcal/mol

Physical Properties
Molecular Weight: 328.365 g/mol	logS: -1.64341	SlogP: -0.311	Reactive groups: 0

Topological Properties
Globularity: 0.286559	Sterimol/B1: 2.12482	Sterimol/B2: 4.17071	Sterimol/B3: 4.79111
Sterimol/B4: 7.60456	Sterimol/L: 12.4836

Surface and Volume Properties
Accessible surface: 485.998	Positive charged surface: 337.995	Negative charged surface: 148.002	Volume: 289.25
Hydrophobic surface: 211.129	Hydrophilic surface: 274.869

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.