MMsINC Database Search


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MMsINC code: MMs02511438

Type: Neutral
Formula: C₁₃H₂₀N₂O₇

SMILES:

O1C(CO)C(N2C=C(C)C(=O)NC2=O)C(O)C1C(OC)OC

InChI:

InChI=1/C13H20N2O7/c1-6-4-15(13(19)14-11(6)18)8-7(5-16)22-10(9(8)17)12(20-2)21-3/h4,7-10,12,16-17H,5H2,1-3H3,(H,14,18,19)/t7-,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0282 kcal/mol

Physical Properties
Molecular Weight: 316.31 g/mol	logS: -0.37642	SlogP: -1.4499	Reactive groups: 0

Topological Properties
Globularity: 0.164969	Sterimol/B1: 2.89918	Sterimol/B2: 3.81698	Sterimol/B3: 4.28938
Sterimol/B4: 7.0275	Sterimol/L: 14.0451

Surface and Volume Properties
Accessible surface: 518.35	Positive charged surface: 395.096	Negative charged surface: 123.254	Volume: 274.5
Hydrophobic surface: 340.005	Hydrophilic surface: 178.345

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.