MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00209811

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O(C)c1cc(ccc1O)C1N(CC(OC)=O)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H19NO7/c1-28-15-10-13(8-9-14(15)23)18-17(19(25)12-6-4-3-5-7-12)20(26)21(27)22(18)11-16(24)29-2/h3-10,18,23,26H,11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.934 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -3.9592	SlogP: 2.2476	Reactive groups: 1

Topological Properties
Globularity: 0.20791	Sterimol/B1: 2.50872	Sterimol/B2: 2.9693	Sterimol/B3: 5.50257
Sterimol/B4: 9.87833	Sterimol/L: 15.6152

Surface and Volume Properties
Accessible surface: 622.245	Positive charged surface: 420.801	Negative charged surface: 201.444	Volume: 357.25
Hydrophobic surface: 423.662	Hydrophilic surface: 198.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00209812
ASINEX-ZINC00891749