MMsINC Database Search


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MMsINC code: MMs01366795

Type: Neutral
Formula: C₁₇H₂₂N₂O₇

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)N1CCNC(=O)C1CC(OC)=O

InChI:

InChI=1/C17H22N2O7/c1-23-12-9-14(25-3)13(24-2)7-10(12)17(22)19-6-5-18-16(21)11(19)8-15(20)26-4/h7,9,11H,5-6,8H2,1-4H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.958 kcal/mol

Physical Properties
Molecular Weight: 366.37 g/mol	logS: -2.18766	SlogP: 0.2161	Reactive groups: 1

Topological Properties
Globularity: 0.243507	Sterimol/B1: 2.34777	Sterimol/B2: 2.69323	Sterimol/B3: 6.38974
Sterimol/B4: 8.14802	Sterimol/L: 14.2873

Surface and Volume Properties
Accessible surface: 592.797	Positive charged surface: 488.413	Negative charged surface: 104.384	Volume: 331.5
Hydrophobic surface: 457.29	Hydrophilic surface: 135.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.