MMsINC Database Search


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MMsINC code: MMs00699718

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

o1cccc1C(=O)NCC(OC(C(=O)c1ccc(OC)cc1)c1ccccc1)=O

InChI:

InChI=1/C22H19NO6/c1-27-17-11-9-15(10-12-17)20(25)21(16-6-3-2-4-7-16)29-19(24)14-23-22(26)18-8-5-13-28-18/h2-13,21H,14H2,1H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.858 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -5.60828	SlogP: 3.2809	Reactive groups: 1

Topological Properties
Globularity: 0.106145	Sterimol/B1: 2.26877	Sterimol/B2: 3.34686	Sterimol/B3: 5.91436
Sterimol/B4: 8.98099	Sterimol/L: 20.0837

Surface and Volume Properties
Accessible surface: 683.207	Positive charged surface: 392.893	Negative charged surface: 290.314	Volume: 366
Hydrophobic surface: 546.989	Hydrophilic surface: 136.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.