MMsINC Database Search


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MMsINC code: MMs01964574

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NC(C(OC)=O)C)C(=O)c1c2)CC

InChI:

InChI=1/C17H18N2O6/c1-4-19-7-11(16(21)18-9(2)17(22)23-3)15(20)10-5-13-14(6-12(10)19)25-8-24-13/h5-7,9H,4,8H2,1-3H3,(H,18,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8364 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -3.23846	SlogP: 0.9995	Reactive groups: 1

Topological Properties
Globularity: 0.0449454	Sterimol/B1: 2.26229	Sterimol/B2: 2.30571	Sterimol/B3: 4.8801
Sterimol/B4: 8.33404	Sterimol/L: 17.2044

Surface and Volume Properties
Accessible surface: 580.928	Positive charged surface: 406.197	Negative charged surface: 174.731	Volume: 311.375
Hydrophobic surface: 378.25	Hydrophilic surface: 202.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.