MMsINC Database Search


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MMsINC code: MMs00168817

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)Nc3cc(OC)ccc3)=C2O)cc1OC

InChI:

InChI=1/C19H18N2O6/c1-25-11-6-4-5-10(7-11)20-18(23)16-17(22)12-8-14(26-2)15(27-3)9-13(12)21-19(16)24/h4-9H,1-3H3,(H,20,23)(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.697 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.04643	SlogP: 2.5723	Reactive groups: 0

Topological Properties
Globularity: 0.0146334	Sterimol/B1: 2.44576	Sterimol/B2: 3.44186	Sterimol/B3: 4.37099
Sterimol/B4: 6.86831	Sterimol/L: 19.2649

Surface and Volume Properties
Accessible surface: 613.827	Positive charged surface: 439.925	Negative charged surface: 173.902	Volume: 330.875
Hydrophobic surface: 458.513	Hydrophilic surface: 155.314

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.