MMsINC Database Search


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MMsINC code: MMs02196046

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O(C)c1ccc(cc1N/C(/O)=C/C(=O)c1ccc(OC)cc1)C(OCCC(C)C)=O

InChI:

InChI=1/C23H27NO6/c1-15(2)11-12-30-23(27)17-7-10-21(29-4)19(13-17)24-22(26)14-20(25)16-5-8-18(28-3)9-6-16/h5-10,13-15,24,26H,11-12H2,1-4H3/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.929 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -5.55836	SlogP: 4.6009	Reactive groups: 1

Topological Properties
Globularity: 0.0102324	Sterimol/B1: 2.4024	Sterimol/B2: 3.61808	Sterimol/B3: 4.03791
Sterimol/B4: 9.06215	Sterimol/L: 23.9805

Surface and Volume Properties
Accessible surface: 749.762	Positive charged surface: 523.721	Negative charged surface: 226.041	Volume: 400.875
Hydrophobic surface: 589.165	Hydrophilic surface: 160.597

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02196047 NANOSIN-ZINC01508870	MMs02196050 NANOSIN-ZINC01508870	MMs02196048 NANOSIN-ZINC01508870
MMs02196049 NANOSIN-ZINC01508870