MMsINC Database Search


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MMsINC code: MMs02610064

Type: Neutral
Formula: C₁₇H₁₉N₃O₇

SMILES:

O(c1ccccc1C(=O)NC(C(OC)=O)CO)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H19N3O7/c1-24-13-8-14(25-2)20-17(19-13)27-12-7-5-4-6-10(12)15(22)18-11(9-21)16(23)26-3/h4-8,11,21H,9H2,1-3H3,(H,18,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6232 kcal/mol

Physical Properties
Molecular Weight: 377.353 g/mol	logS: -3.74723	SlogP: 0.5498	Reactive groups: 0

Topological Properties
Globularity: 0.253849	Sterimol/B1: 2.53288	Sterimol/B2: 5.1183	Sterimol/B3: 7.15812
Sterimol/B4: 7.62416	Sterimol/L: 14.8251

Surface and Volume Properties
Accessible surface: 642.32	Positive charged surface: 482.705	Negative charged surface: 159.615	Volume: 335.125
Hydrophobic surface: 493.123	Hydrophilic surface: 149.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.