MMsINC Database Search


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MMsINC code: MMs00576911

Type: Neutral
Formula: C₁₄H₂₀N₂O₆

SMILES:

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

InChI:

InChI=1/C14H20N2O6/c1-3-4-12(18)22-9-5-11(21-10(9)7-17)16-6-8(2)13(19)15-14(16)20/h6,9-11,17H,3-5,7H2,1-2H3,(H,15,19,20)/t9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3805 kcal/mol

Physical Properties
Molecular Weight: 312.322 g/mol	logS: -1.62797	SlogP: 0.2612	Reactive groups: 1

Topological Properties
Globularity: 0.0984154	Sterimol/B1: 2.23263	Sterimol/B2: 3.51928	Sterimol/B3: 4.03008
Sterimol/B4: 8.05172	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 558.075	Positive charged surface: 386.252	Negative charged surface: 171.823	Volume: 282.125
Hydrophobic surface: 348.267	Hydrophilic surface: 209.808

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.