MMsINC Database Search


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MMsINC code: MMs01945589

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(CC)c1cc(ccc1O)\C=C\C(=O)C=1C(=O)N(C)C(=O)N(C)C=1O

InChI:

InChI=1/C17H18N2O6/c1-4-25-13-9-10(5-7-11(13)20)6-8-12(21)14-15(22)18(2)17(24)19(3)16(14)23/h5-9,20,22H,4H2,1-3H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4707 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -2.79466	SlogP: 1.6666	Reactive groups: 1

Topological Properties
Globularity: 0.00758019	Sterimol/B1: 2.44303	Sterimol/B2: 2.5399	Sterimol/B3: 3.02338
Sterimol/B4: 6.64036	Sterimol/L: 18.0369

Surface and Volume Properties
Accessible surface: 601.101	Positive charged surface: 419.196	Negative charged surface: 181.905	Volume: 307.375
Hydrophobic surface: 406.723	Hydrophilic surface: 194.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.