MMsINC Database Search


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MMsINC code: MMs00543513

Type: Neutral
Formula: C₁₄H₂₀N₂O₆

SMILES:

O1C(CO)C(OC(=O)C(C)C)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H20N2O6/c1-7(2)13(19)22-9-4-11(21-10(9)6-17)16-5-8(3)12(18)15-14(16)20/h5,7,9-11,17H,4,6H2,1-3H3,(H,15,18,20)/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.556 kcal/mol

Physical Properties
Molecular Weight: 312.322 g/mol	logS: -1.31452	SlogP: 0.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0560878	Sterimol/B1: 2.52297	Sterimol/B2: 4.31101	Sterimol/B3: 5.36476
Sterimol/B4: 5.48223	Sterimol/L: 15.5752

Surface and Volume Properties
Accessible surface: 553.799	Positive charged surface: 372.638	Negative charged surface: 181.161	Volume: 279.625
Hydrophobic surface: 323.119	Hydrophilic surface: 230.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.